1-Phenyl-3-hydroxy-1,2,4-triazole

HCID 77910

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Basic information

CAS: 4231-68-9
Standard SMILES: O=c1ncn(-c2ccccc2)[nH]1
InChIKey: QCDMYEHBRNFUQG-UHFFFAOYSA-N
Molecular formula: C8H7N3O
Average molar mass: 161.16 g/mol
Monoisotopic mass: 161.05891186

Overview

1-phenyl-1H-1,2,4-triazol-3-ol is a member of triazoles and a heteroaryl hydroxy compound. It is a tautomer of a 1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one. It derives from a hydride of a 1-phenyl-1H-1,2,4-triazole.

Names & identifiers

Preferred name: 1-Phenyl-3-hydroxy-1,2,4-triazole
IUPAC: 2-phenyl-1H-1,2,4-triazol-5-one
English name: 3-Hydroxy-1-phenyl-1,2,4-triazole
Molecular formula: C8H7N3O
Molecular weight: 161.16

Names & synonyms

4231-68-91-Phenyl-3-Hydroxy-1,2,4-triazole1,2-Dihydro-1-phenyl-3H-1,2,4-triazol-3-oneWY9UJ56XWKDTXSID201951293H-1,2,4-Triazol-3-one, 1,2-dihydro-1-phenyl-RefChem:1056319DTXCID80117620224-187-51-phenyl-1H-1,2,4-triazol-3-ol1-Phenyl-1H-1,2,4-triazol-3(2H)-one3-Hydroxy-1-phenyl-1,2,4-triazole

Show more names

Phenyltriazolol1-Phenyl-1H-1,2,4-triazole-3-ol

2-phenyl-1H-1,2,4-triazol-5-one1-phenyl-1,2,4-triazol-3-ol1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-oneMFCD001387133-hydroxy-1-phenyl-1h-1,2,4-triazoleBUTTPARK 62\07-51EINECS 224-187-51-Phenyl-2H-1,2,4-triazol-3-one

Database identifiers

CAS: 4231-68-9
PubChem CID: 77910
DTXSID: DTXSID20195129
ChEBI: CHEBI:38966
UNII: WY9UJ56XWK
EC Number: 224-187-5
Nikkaji: J205.655K

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 44.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 208

Physicochemical properties

Melting point: 277 · 277-280
Density: 1.32 · 1.32±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 9.13 · 9.13±0.20(Predicted)
CAS DataBase Reference: 4231 · 4231-68-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 233 · P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

Safety & regulation

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

Safety data

hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501

Chemistry & industry

Applications

Uses1-Phenyl-3-hydroxy-1,2,4-triazole is an intermediate of the organophosphorus insecticide triazophos.

Upstream & downstream products

Upstream raw materials

Suppliers66 total

陕西缔都新材料有限公司81124267 17392282731 · [email protected]

湖北威德利化学试剂有限公司186-02735115 18062128043 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

Additional notes

DefinitionChEBI: 1-phenyl-1H-1,2,4-triazol-3-ol is a member of triazoles and a heteroaryl hydroxy compound. It is a tautomer of a 1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one. It derives from a hydride of a 1-phenyl-1H-1,2,4-triazole.

Related reactions

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Compound notes

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