2-[5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]acetonitrile

• ChemBase ID: 270984
• Molecular Formular: C7H10N4
• Molecular Mass: 150.1811
• Monoisotopic Mass: 150.09054634
• SMILES: n1c([nH]c(n1)CC#N)C(C)C
• Canonical SMILES: CC(c1nnc([nH]1)CC#N)C
• InChI: InChI=1S/C7H10N4/c1-5(2)7-9-6(3-4-8)10-11-7/h5H,3H2,1-2H3,(H,9,10,11)
• InChIKey: NBPXZCJXBQYQCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]acetonitrile
• IUPAC Traditional name: 2-(5-isopropyl-4H-1,2,4-triazol-3-yl)acetonitrile
• Synonyms: 2-[5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]acetonitrile

Database IDs

• MDL Number: MFCD17779563
• PubChem SID: 164326894
• PubChem CID: 15250416

CALCULATED PROPERTIES

• Acid pKa: 9.085863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33358607
• LogD (pH = 7.4): 0.326369
• Log P: 0.33415303
• Molar Refractivity: 42.6352 cm^3
• Polarizability: 15.255586 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): -0.277

Product Information

• Purity: 95%