2-{[(5-amino-1H-1,2,4-triazol-3-yl)methyl]carbamoyl}benzoic acid

• ChemBase ID: 61400
• Molecular Formular: C11H11N5O3
• Molecular Mass: 261.23674
• Monoisotopic Mass: 261.08618924
• SMILES: n1c([nH]nc1CNC(=O)c1c(C(=O)O)cccc1)N
• Canonical SMILES: O=C(c1ccccc1C(=O)O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C11H11N5O3/c12-11-14-8(15-16-11)5-13-9(17)6-3-1-2-4-7(6)10(18)19/h1-4H,5H2,(H,13,17)(H,18,19)(H3,12,14,15,16)
• InChIKey: GLJKYAZFYFHWKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-amino-1H-1,2,4-triazol-3-yl)methyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 2-{[(5-amino-1H-1,2,4-triazol-3-yl)methyl]carbamoyl}benzoic acid
• Synonyms: 2-({[(5-Amino-1H-1,2,4-triazol-3-yl)methyl]-amino}carbonyl)benzoic acid

Database IDs

• MDL Number: MFCD19103658
• PubChem SID: 162027141
• PubChem CID: 56760909

CALCULATED PROPERTIES

• Acid pKa: 3.5177426
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.5185648
• LogD (pH = 7.4): -3.0709913
• Log P: -0.49808395
• Molar Refractivity: 68.4478 cm^3
• Polarizability: 24.12832 Å^3
• Polar Surface Area: 133.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false