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

• ChemBase ID: 804037
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1[nH]c(nc1C)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(n1)C
• InChI: InChI=1S/C5H7N3O2/c1-3-6-4(8-7-3)5(9)10-2/h1-2H3,(H,6,7,8)
• InChIKey: NKTKAEHRIFVQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-1H-1,2,4-triazole-5-carboxylate
• IUPAC Traditional name: methyl 5-methyl-2H-1,2,4-triazole-3-carboxylate
• Synonyms: METHYL 5-METHYL-2H-1,2,4-TRIAZOLE-3-CARBOXYLATE

Database IDs

• CAS Number: 31100-31-9

CALCULATED PROPERTIES

• Acid pKa: 6.3108463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13888626
• LogD (pH = 7.4): -0.7949179
• Log P: 0.19942701
• Molar Refractivity: 35.0464 cm^3
• Polarizability: 12.583606 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%