3-(1H-1,2,4-triazol-1-yl)propanenitrile

• ChemBase ID: 254033
• Molecular Formular: C5H6N4
• Molecular Mass: 122.12794
• Monoisotopic Mass: 122.05924621
• SMILES: n1cnn(c1)CCC#N
• Canonical SMILES: C(n1cncn1)CC#N
• InChI: InChI=1S/C5H6N4/c6-2-1-3-9-5-7-4-8-9/h4-5H,1,3H2
• InChIKey: FSRNFKKSRMNQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,4-triazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(1,2,4-triazol-1-yl)propanenitrile
• Synonyms: 3-(1H-1,2,4-triazol-1-yl)propanenitrile

Database IDs

• CAS Number: 76686-83-4
• MDL Number: MFCD03727265
• PubChem SID: 164309943
• PubChem CID: 13271094

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5127094
• LogD (pH = 7.4): -0.5124719
• Log P: -0.5124689
• Molar Refractivity: 43.8988 cm^3
• Polarizability: 11.66613 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.664

Product Information

• Purity: 95%