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

• ChemBase ID: 71755
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: c1(c(nn[nH]1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1nn[nH]c1C
• InChI: InChI=1S/C5H7N3O2/c1-3-4(5(9)10-2)7-8-6-3/h1-2H3,(H,6,7,8)
• InChIKey: UIAFUZFURUTFNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 60419-70-7
• MDL Number: MFCD18381938
• PubChem SID: 162037156
• PubChem CID: 10307866

CALCULATED PROPERTIES

• Acid pKa: 6.6354895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2555381
• LogD (pH = 7.4): -0.49026436
• Log P: 0.2854426
• Molar Refractivity: 34.9054 cm^3
• Polarizability: 12.585398 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT