3-fluoro-4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile

• ChemBase ID: 267934
• Molecular Formular: C10H7FN4
• Molecular Mass: 202.1877832
• Monoisotopic Mass: 202.06547446
• SMILES: n1cnn(c1)Cc1c(cc(C#N)cc1)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)Cn1cncn1
• InChI: InChI=1S/C10H7FN4/c11-10-3-8(4-12)1-2-9(10)5-15-7-13-6-14-15/h1-3,6-7H,5H2
• InChIKey: IWTQLSOPBOQQGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile
• IUPAC Traditional name: 3-fluoro-4-(1,2,4-triazol-1-ylmethyl)benzonitrile
• Synonyms: 3-fluoro-4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile

Database IDs

• MDL Number: MFCD09929146
• PubChem SID: 164323844
• PubChem CID: 24690931

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4376353
• LogD (pH = 7.4): 1.4378546
• Log P: 1.4378575
• Molar Refractivity: 64.6861 cm^3
• Polarizability: 19.152712 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 0.791

Product Information

• Purity: 95%