methyl 5-amino-2-phenyl-2H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 76666
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1(c2ccccc2)nc(N)c(n1)C(=O)OC
• Canonical SMILES: COC(=O)c1nn(nc1N)c1ccccc1
• InChI: InChI=1S/C10H10N4O2/c1-16-10(15)8-9(11)13-14(12-8)7-5-3-2-4-6-7/h2-6H,1H3,(H2,11,13)
• InChIKey: DFYOHFQVKZGBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-2-phenyl-2H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 5-amino-2-phenyl-1,2,3-triazole-4-carboxylate
• Synonyms: Methyl 5-amino-2-phenyl-2H-1,2,3-triazole-4-carboxylate

Database IDs

• MDL Number: MFCD02641275
• PubChem SID: 162041570
• PubChem CID: 723733

CALCULATED PROPERTIES

• Acid pKa: 15.197994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7150995
• LogD (pH = 7.4): 1.7150999
• Log P: 1.7151
• Molar Refractivity: 70.3348 cm^3
• Polarizability: 22.100018 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant