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

• ChemBase ID: 810574
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: C(=O)(CCn1ncnc1)OC
• Canonical SMILES: COC(=O)CCn1cncn1
• InChI: InChI=1S/C6H9N3O2/c1-11-6(10)2-3-9-5-7-4-8-9/h4-5H,2-3H2,1H3
• InChIKey: PVTDBXDIDCTVFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-1,2,4-triazol-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(1,2,4-triazol-1-yl)propanoate
• Synonyms: METHYL-3-(1H-1,2,4-TRIAZOLE-1-YL)-PROPIONATE

Database IDs

• CAS Number: 106535-19-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.42476645
• LogD (pH = 7.4): -0.42452672
• Log P: -0.42452368
• Molar Refractivity: 49.6886 cm^3
• Polarizability: 14.478744 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%