2-[(4H-1,2,4-triazol-3-ylthio)methyl]benzoic acid
Basic information
- CAS
733795-49-8- Standard SMILES
O=C(O)c1ccccc1CSc1ncn[nH]1- InChIKey
JVHKRPSXLPNVSP-UHFFFAOYSA-N- Molecular formula
- C10H9N3O2S
- Average molar mass
- 235.26 g/mol
- Monoisotopic mass
- 235.04154771
Names & identifiers
- Preferred name
- 2-[(4H-1,2,4-triazol-3-ylthio)methyl]benzoic acid
- IUPAC
- 2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid
- English name
- 2-[(4H-1,2,4-TRIAZOL-3-YLTHIO)METHYL]BENZOIC ACID
- Molecular formula
- C10H9N3O2S
- Molecular weight
- 235.26
Names & synonyms
733795-49-82-[(4H-1,2,4-triazol-3-ylthio)methyl]benzoic acid2-(((4H-1,2,4-Triazol-3-yl)thio)methyl)benzoic acid2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acidMFCD04636902SMR000152853MLS000565695CHEMBL1495246DTXSID30368802HMS2429G17AKOS008966978AKOS027427122
Show more names
Benzoic acid, 2-[(1H-1,2,4-triazol-5-ylthio)methyl]-
BS-29322SY132390EN300-09037G76253F982714SR-01000049446SR-01000049446-1Z56961381
Database identifiers
- CAS
733795-49-8- PubChem CID
- 2484019
- DTXSID
DTXSID30368802- ChEMBL
CHEMBL1495246- EC Number
- 129-948-4
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 252
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
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Related reactions
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Compound notes
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