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

• ChemBase ID: 59176
• Molecular Formular: C7H10N4
• Molecular Mass: 150.1811
• Monoisotopic Mass: 150.09054634
• SMILES: n1c(n(nc1C)CCC#N)C
• Canonical SMILES: Cc1nc(nn1CCC#N)C
• InChI: InChI=1S/C7H10N4/c1-6-9-7(2)11(10-6)5-3-4-8/h3,5H2,1-2H3
• InChIKey: TYBLNWJCFRAZAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1H-1,2,4-triazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(dimethyl-1,2,4-triazol-1-yl)propanenitrile
• Synonyms: 3-(3,5-Dimethyl-1H-1,2,4-triazol-1-yl)-propanenitrile

Database IDs

• MDL Number: MFCD14630742
• PubChem SID: 162063939
• PubChem CID: 51342172

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.09143681
• LogD (pH = 7.4): 0.09235844
• Log P: 0.092370205
• Molar Refractivity: 52.9639 cm^3
• Polarizability: 15.170884 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false