2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzonitrile

• ChemBase ID: 279027
• Molecular Formular: C10H5F3N4
• Molecular Mass: 238.1687096
• Monoisotopic Mass: 238.04663084
• SMILES: n1(c2c(C#N)cc(C(F)(F)F)cc2)ncnc1
• Canonical SMILES: N#Cc1cc(ccc1n1cncn1)C(F)(F)F
• InChI: InChI=1S/C10H5F3N4/c11-10(12,13)8-1-2-9(7(3-8)4-14)17-6-15-5-16-17/h1-3,5-6H
• InChIKey: ZHVMWTCBTXFGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzonitrile
• Synonyms: 2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzonitrile

Database IDs

• MDL Number: MFCD11206711
• PubChem SID: 164334937
• PubChem CID: 43153573

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.106394
• LogD (pH = 7.4): 2.1064882
• Log P: 2.1064894
• Molar Refractivity: 55.2891 cm^3
• Polarizability: 19.54948 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.545

Product Information

• Purity: 95%