methyl 4-(4H-1,2,4-triazol-3-yl)benzoate

• ChemBase ID: 57530
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1(nnc[nH]1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1[nH]cnn1
• InChI: InChI=1S/C10H9N3O2/c1-15-10(14)8-4-2-7(3-5-8)9-11-6-12-13-9/h2-6H,1H3,(H,11,12,13)
• InChIKey: HBBMQBJFBRVVTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4H-1,2,4-triazol-3-yl)benzoate
• IUPAC Traditional name: methyl 4-(4H-1,2,4-triazol-3-yl)benzoate
• Synonyms: Methyl 4-(4H-1,2,4-triazol-3-yl)benzoate

Database IDs

• MDL Number: MFCD13248680
• PubChem SID: 162062293
• PubChem CID: 46318246

CALCULATED PROPERTIES

• Acid pKa: 9.861165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92217386
• LogD (pH = 7.4): 0.92121863
• Log P: 0.92257136
• Molar Refractivity: 66.3559 cm^3
• Polarizability: 20.96079 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false