Basic information
- CAS
17357-75-4- Standard SMILES
COc1ccc(CSc2ncn[nH]2)cc1- InChIKey
KFYAPEBBSZVGIF-UHFFFAOYSA-N- Molecular formula
- C10H11N3OS
- Average molar mass
- 221.28 g/mol
- Monoisotopic mass
- 221.06228316
Names & identifiers
- Preferred name
- 5-[[(4-Methoxyphenyl)methyl]thio]-1H-1,2,4-triazole
- IUPAC
- 5-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
- English name
- 3-[(4-Methoxybenzyl)thio]-1H-1,2,4-triazole
- Molecular formula
- C10H11N3OS
- Molecular weight
- 221.28
Names & synonyms
17357-75-45-(((4-Methoxyphenyl)methyl)thio)-1H-1,2,4-triazole5-[[(4-Methoxyphenyl)methyl]thio]-1H-1,2,4-triazoleRefChem:2990213-((4-Methoxybenzyl)thio)-1H-1,2,4-triazole3-{[(4-methoxyphenyl)methyl]sulfanyl}-1H-1,2,4-triazole5-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazoleMethyl 4-[(1H-1,2,4-triazol-3-ylsulfanyl)methyl]-phenyl etherMFCD012111123-(4-Methoxy-benzylsulfanyl)-4H-[1,2,4]triazole3-[(4-METHOXYBENZYL)THIO]-1H-1,2,4-TRIAZOLE3-(4-METHOXY-BENZYLSULFANYL)-4H-(1,2,4)TRIAZOLE
Show more names
CBMicro_030994Bionet2_000633Cambridge id 5809476SCHEMBL8445012SCHEMBL252769011H-1,2,4-Triazole, 5-[[(4-methoxyphenyl)methyl]thio]-DTXSID50352162HMS1365M17
Database identifiers
- CAS
17357-75-4- PubChem CID
- 720484
- DTXSID
DTXSID50352162
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 76.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 186
Physicochemical properties
- Melting point
- 85 · 85-87°
- Boiling point
- 428.9 · 428.9±47.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 8.85 · 8.85±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Suppliers7 total
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Nanjing Moldeep Biochemical Co., Ltd.+86-25-58282389 +86-17351037455 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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