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

• ChemBase ID: 810575
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: C(=O)(CC(C)n1ncnc1)OC
• Canonical SMILES: CC(n1cncn1)CC(=O)OC
• InChI: InChI=1S/C7H11N3O2/c1-6(3-7(11)12-2)10-5-8-4-9-10/h4-6H,3H2,1-2H3
• InChIKey: PNKMJUHBEJVIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 672285-89-1

CALCULATED PROPERTIES

• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.008176038
• LogD (pH = 7.4): -0.007951506
• Log P: -0.007948643
• Molar Refractivity: 54.1074 cm^3
• Polarizability: 16.299164 Å^3

PROPERTIES

Product Information

• Purity: 98%