Basic information
- CAS
212517-01-6- Standard SMILES
O=C(O)c1ccccc1C(=O)Nn1cnnc1- InChIKey
JXXNYVAHSXIBNI-UHFFFAOYSA-N- Molecular formula
- C10H8N4O3
- Average molar mass
- 232.2 g/mol
- Monoisotopic mass
- 232.05964013
Names & identifiers
- Preferred name
- 2-(1,2,4-Triazol-4-ylcarbamoyl)benzoic acid
- IUPAC
- 2-(1,2,4-triazol-4-ylcarbamoyl)benzoic acid
- English name
- 2-[(4H-1,2,4-Triazol-4-ylamino)carbonyl]benzenecarboxylic acid
- Molecular formula
- C10H8N4O3
- Molecular weight
- 232.2
Names & synonyms
212517-01-62-(1,2,4-triazol-4-ylcarbamoyl)benzoic acidNSC6872222-((4H-1,2,4-Triazol-4-yl)carbamoyl)benzoic acid2-[(4H-1,2,4-triazol-4-yl)carbamoyl]benzoic acidMLS001165639CHEMBL262903DTXSID90327793HMS2873E192-[(4H-1,2,4-triazol-4-ylamino)carbonyl]benzenecarboxylic acidAKOS004118199NSC-687222
Show more names
AKOS BC-1890Benzoic acid, 2-[(4H-1,2,4-triazol-4-ylamino)carbonyl]-
phthalic acid 1,2,4-triazol-4-ylamideNCI60_031427SMR0005501054R-00462-((4H-1,2,4-Triazol-4-yl)carbamoyl)benzoicacid2-((4H-1,2,4-Triazol-4-ylamino)carbonyl)benzoic acid
Database identifiers
- CAS
212517-01-6- PubChem CID
- 390154
- DTXSID
DTXSID90327793- ChEMBL
CHEMBL262903- Nikkaji
- J1.619.862E
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 97.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 304
Experimental & physicochemical properties
Solubility25.4 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 110 · 110-112 °C(Solv: ethanol (64-17-5))
- Density
- 1.51 · 1.51±0.1 g/cm3(Predicted)
- pka
- 3.58 · 3.58±0.36(Predicted)
Chemistry & industry
Suppliers5 total
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…