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

• ChemBase ID: 253549
• Molecular Formular: C5H6N4
• Molecular Mass: 122.12794
• Monoisotopic Mass: 122.05924621
• SMILES: n1(nccn1)CCC#N
• Canonical SMILES: N#CCCn1nccn1
• InChI: InChI=1S/C5H6N4/c6-2-1-5-9-7-3-4-8-9/h3-4H,1,5H2
• InChIKey: IHKCPSCMGQIIOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4320-93-8
• MDL Number: MFCD09040577
• PubChem SID: 164309459
• PubChem CID: 16227890

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5016499
• LogD (pH = 7.4): -0.5016493
• Log P: -0.5016493
• Molar Refractivity: 43.6533 cm^3
• Polarizability: 11.660149 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.461

Product Information

• Purity: 95%