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5-[(4-Chlorophenyl)methylidene]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol

HCID 86233
NotesReactions
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
131983-72-7
Standard SMILES
CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn1cncn1
InChIKey
PPDBOQMNKNNODG-UHFFFAOYSA-N
Molecular formula
C17H20ClN3O
Average molar mass
317.8 g/mol
Monoisotopic mass
317.12949

Overview

Triticonazole is a seed treatment fungicide for the control of common bunt, loose smut and covered smut on barley, oats and wheat by inhibiting sterol demethylation.

Names & identifiers

Preferred name
5-[(4-Chlorophenyl)methylidene]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol
IUPAC
5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
English name
TRITICONAZOLE
Molecular formula
C17H20ClN3O
Molecular weight
317.81

Names & synonyms

SCHEMBL626861orb1303138orb3024970CHEMBL2356309CID 86233DB-042078NS000101045-[(4-Chlorophenyl)methylidene]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-olREALPREMISTririconazoleALIOS
Show more names
CharterriticonazoleTRITICONAZOLETRITICONAZOLE 95%Triticonazole [iso]Triticonazole Standard

Database identifiers

CAS
131983-72-7
PubChem CID
86233
DTXSID
DTXSID0032655
ChEMBL
CHEMBL2356309

Properties

Computed structural properties

XLogP
3.1
Topological polar surface area
50.9 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
22
Formal charge
0
Complexity
432

Experimental & physicochemical properties

PesticidesFungicides
Human DrugsPharmaceuticals
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section180.6 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0032655]

Physicochemical properties

Melting point
143 · 143~149℃
Boiling point
498.7 · 498.7±55.0 °C(Predicted)
Density
1.23 · 1.23±0.1 g/cm3(Predicted)
storage temp.
0 · 0-6°C
solubility
30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 30 mg/ml; Ethanol:PBS(pH 7.2) (1:1): 0.5 mg/ml
pka
13.23 · 13.23±0.40(Predicted)
Henry's Law Constant
6.6 · 6.6×104 mol/(m3Pa) at 25℃, HSDB (2015)

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Toxicology

Treatment · 1 item

For oral exposure, the gastric lavage can be used to remove some of the ingested triticonazole in conscious patients who still have airway protective reflexes and not intubated. Be aware of the potential complications of bleeding or perforation of esophageal or gastrointestinal tract. Activated charcoal can also be used to bind triticonazole and decrease its absorption. Drinking water or water may be of benefit too as soon as ingestion for immediate dilution. (L2112)

Health Effects · 1 item

Triticonazole may cause irritation of eyes, skin, respiratory tract and lung injury. It can also cause burns of the esophagus or gastrointestinal tract. In animals (rat, mouse, rabbit and dog), some subchronic and chronic feeding studies show that triticonazole caused adrenal and liver toxicity. It caused some developmental, reproductive toxicity and maternal toxicity in rats and rabbits. Triticonazole was neither genotoxic nor carcinogenic and the U.S. Environmental Protection Agency (U.S. EPA) classified triticonazole as “not likely to be carcinogenic to humans.”

Signs and SymptomsSymptoms include headache, dizziness, weakness, and nausea.
Carcinogen ClassificationNot listed by IARC.
Toxicity DataOral (rat) LD50: >2000 mg/kg Dermal (rat) LD50: >2000 mg/kg Inhalation (rat) LC50: >1.4 mg/l/4h

Safety data

PPE
Eyeshields, Gloves
wgk
2
rtecs
GY4705000
ridadr
UN3077 9/PG 3
hs_code
29339900
risk_code
51/53
Signal word
Warning

Chemistry & industry

Uses & manufacturing

UsesThis is a man-made compound that is used as a pesticide.
Use Classification · 2 items

Pharmaceuticals

Fungicides

Applications

UsesAgricultural chemical.

Suppliers94 total

阿诺西(上海)生物技术有限公司400-1107768 15058188853 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北威德利化学试剂有限公司186-02735115 18062128043 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
江苏星科元信息科技有限公司400-605-7200 15335295587 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
河北枫嘉新材料科技有限公司+86-0311-87836622 +86-18712993135 · [email protected]
上海晶抗生物工程有限公司021-54721350 13524668266 · [email protected]
湖北长耀生物科技有限公司

Related reactions

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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Major Application
agricultureenvironmental
InChI
1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9+
InChIKey
PPDBOQMNKNNODG-NTEUORMPSA-N
SMILES
CC1(C)CCC(=C/c2ccc(Cl)cc2)\C1(O)Cn3cncn3
FDA UNII
2 O101E6G4 · C2O101E6G4
Pesticides Freedom of Information Act (FOIA)
Triticonazole
EPA Substance Registry System
Triticonazole (131983-72-7)
UNSPSC Code
41116107 · 41116107
NACRES
24 · NA.24
Symbol(GHS)
9 · GHS09
Signal word
Warning
Hazard statements
411 · H411
Precautionary statements
273 · P273-P391-P501
PPE
Eyeshields, Gloves
Hazard Codes
N
Risk Statements
51 · 51/53
Safety Statements
61 · 61
RIDADR
3077 · UN3077 9/PG 3
WGK Germany
2 · 2
RTECS
4705000 · GY4705000
HS Code
29339900 · 29339900
Storage Class
11 · 11 - Combustible Solids
Hazard Classifications
1 Aquatic · Aquatic Acute 1Aquatic Chronic 1Repr. 2STOT RE 2
Hazardous Substances Data
131983 · 131983-72-7(Hazardous Substances Data)
Symbol(GHS)
GHS09
hazard_code
N
safety_code
61
Storage Class
11 - Combustible Solids
Hazard statements
H411
Hazard Classifications
Aquatic Acute 1Aquatic Chronic 1Repr. 2STOT RE 2
Precautionary statements
P273-P391-P501
Hazardous Substances Data
131983-72-7(Hazardous Substances Data)
17683887209 17683887209 · [email protected]
深圳市思美泉生物科技有限公司17683743113;18038040196 · [email protected]
南京圣亿来化工有限公司19951936396 · [email protected]
湖北魏氏化学试剂股份有限公司027-59102966 18717199209 · [email protected]
上海艾梯西生物科技有限公司18721763493 · [email protected]
北京博奥森生物技术有限公司400-901-9800 18611424007 · [email protected]
医恩医疗系统研发(上海)有限公司021-58958002 18930822973 · [email protected]
上海毕楷科技有限公司18516304666 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
TargetMol 中国(陶术生物)400-821-0310 15002144251 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
成都思天德生物科技有限公司028-83243028 19136088901 · [email protected]
湖北薪和化工有限公司027-83258456 15392830626 · [email protected]
南京生利德生物科技有限公司025-57798810 18652991625 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
安徽煦鼎化工科技有限公司15215638822 · [email protected]
上海谱科生物技术有限公司021-64705760 18027310741 · [email protected]
天津阿尔塔科技有限公司022-6537-8550 15522853686 · [email protected]
TargetMol中国(陶术生物)021-021-33632979 15002134094 · [email protected]
湖北世腾化工科技有限公司18971850150 19086915685 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
湖北辰心化工有限公司17362916295 · [email protected]
艾吉析科技(上海)有限公司17717235263 17717235263 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
湖北万业众诚化学试剂有限责任公司18671296875 · [email protected]
湖北美钡新材料有限公司18271819653 · [email protected]
南通市苏北化工原料有限公司0513-85290972 18762756250 · [email protected]
上海西陇生化科技有限公司021-52907766-8042
湖北猫尔沃生物医药有限公司[email protected]
湖北威德利化学试剂有限公司13429867250 13429867250 · [email protected]
南京罗迈美生物科技有限公司[email protected]
湖北世腾化工科技有限公司19086915685 18971850150 · [email protected]
深圳市森迪生物科技有限公司18124570582 TEL:0755-23574479 2355327139 · [email protected]
湖北威德利化学试剂有限公司027-83778876; 13667159345 · [email protected]
安徽酷尔生物工程有限公司0551-65171243 13856024262 · [email protected]
广州卡芬生物科技有限公司18029243487 2355327168 · [email protected]
武汉曙欧科技有限公司17792809151;18872220797 · [email protected]
Additional notes · 1 item

DefinitionChEBI: (5E)-5-(4-chlorobenzylidene)-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentanol is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzylidene and geminal dimethyl substituents at positions 1, 2 and 5 respectively. It is a member of triazoles, a member of monochlorobenzenes, a member of cyclopentanols, a tertiary alcohol and an olefinic compound.