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

• ChemBase ID: 42850
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1(ncnc1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C10H9N3O2/c1-15-10(14)8-2-4-9(5-3-8)13-7-11-6-12-13/h2-7H,1H3
• InChIKey: WGTOWCFVKCJKGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(1H-1,2,4-triazol-1-yl)benzoate
• IUPAC Traditional name: methyl 4-(1,2,4-triazol-1-yl)benzoate
• Synonyms: Methyl 4-(1H-1,2,4-triazol-1-yl)benzoate; Methyl 4-(1H-1,2,4-triazol-1-yl)benzenecarboxylate; Methyl 4-[1,2,4]triazol-1-yl-benzoate

Database IDs

• CAS Number: 58419-67-3
• MDL Number: MFCD06204183
• PubChem SID: 162047613
• PubChem CID: 18526117

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3759238
• LogD (pH = 7.4): 1.3760204
• Log P: 1.3760216
• Molar Refractivity: 55.6191 cm^3
• Polarizability: 20.950287 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169 °C; 167-169°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%