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

• ChemBase ID: 253570
• Molecular Formular: C5H6N4
• Molecular Mass: 122.12794
• Monoisotopic Mass: 122.05924621
• SMILES: n1nccn1CCC#N
• Canonical SMILES: C(n1ccnn1)CC#N
• InChI: InChI=1S/C5H6N4/c6-2-1-4-9-5-3-7-8-9/h3,5H,1,4H2
• InChIKey: MBRAVVAPGNQSAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4320-92-7
• MDL Number: MFCD09040593
• PubChem SID: 164309480
• PubChem CID: 15568554

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2068326
• LogD (pH = 7.4): -0.20682515
• Log P: -0.20682506
• Molar Refractivity: 43.0817 cm^3
• Polarizability: 11.670596 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.838

Product Information

• Purity: 95%