[4-phenyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]methanamine

• ChemBase ID: 116994
• Molecular Formular: C10H9F3N4
• Molecular Mass: 242.2004696
• Monoisotopic Mass: 242.07793097
• SMILES: c1(n(c(nn1)CN)c1ccccc1)C(F)(F)F
• Canonical SMILES: NCc1nnc(n1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N4/c11-10(12,13)9-16-15-8(6-14)17(9)7-4-2-1-3-5-7/h1-5H,6,14H2
• InChIKey: CAVXIVWEZDUGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-phenyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]methanamine
• IUPAC Traditional name: [4-phenyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine
• Synonyms: {[4-phenyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]methyl}amine hydrochloride

Database IDs

• PubChem SID: 162107088
• PubChem CID: 52416435

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6015698
• LogD (pH = 7.4): 0.13505529
• Log P: 0.7152
• Molar Refractivity: 67.4739 cm^3
• Polarizability: 21.015852 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.87976

Product Information

• Purity: 95+%
• Salt Data: HCl