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

• ChemBase ID: 40849
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1(c2c(cc(C(=O)OC)cc2)N)ncnc1
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)n1ncnc1
• InChI: InChI=1S/C10H10N4O2/c1-16-10(15)7-2-3-9(8(11)4-7)14-6-12-5-13-14/h2-6H,11H2,1H3
• InChIKey: HUAQXKUFBUHCCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 167626-50-8
• MDL Number: MFCD03425738
• PubChem SID: 162045612
• PubChem CID: 2763677

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5467087
• LogD (pH = 7.4): 0.5470908
• Log P: 0.5470957
• Molar Refractivity: 60.3195 cm^3
• Polarizability: 22.10268 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 142 °C; 139-142°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%