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

• ChemBase ID: 121014
• Molecular Formular: C5H5ClN4
• Molecular Mass: 156.573
• Monoisotopic Mass: 156.02027386
• SMILES: n1c(nn(c1)CCC#N)Cl
• Canonical SMILES: Clc1nn(cn1)CCC#N
• InChI: InChI=1S/C5H5ClN4/c6-5-8-4-10(9-5)3-1-2-7/h4H,1,3H2
• InChIKey: XVCWQCINOBGNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215367
• PubChem CID: 60177146

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39608085
• LogD (pH = 7.4): 0.39608148
• Log P: 0.39608148
• Molar Refractivity: 49.3974 cm^3
• Polarizability: 13.753389 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true