2-(1H-1,2,4-triazole-3-amido)benzoic acid
Basic information
- CAS
328562-81-8- Standard SMILES
O=C(Nc1ccccc1C(=O)O)c1ncn[nH]1- InChIKey
PBDYQKKVHJDQLD-UHFFFAOYSA-N- Molecular formula
- C10H8N4O3
- Average molar mass
- 232.2 g/mol
- Monoisotopic mass
- 232.05964013
Names & identifiers
- Preferred name
- 2-(1H-1,2,4-triazole-3-amido)benzoic acid
- IUPAC
- 2-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
Names & synonyms
2-(1H-1,2,4-triazole-3-amido)benzoic acid328562-81-8RefChem:451349823-876-32-[(1H-[1,2,4]Triazole-3-carbonyl)-amino]-benzoic acidMLS0001081672-(1H-1,2,4-triazole-5-carbonylamino)benzoic acidSMR000104129CBKinase1_000852CBKinase1_013252Cambridge id 5731094Oprea1_108701
Show more names
Oprea1_212158cid_741085CHEMBL1372006BDBM68668HMS2191G08DNA56281AKOS000301749CS-0236622
Database identifiers
- CAS
328562-81-8- PubChem CID
- 741085
- ChEMBL
CHEMBL1372006- EC Number
- 823-876-3
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 310
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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