1-{diphenyl[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazole

• ChemBase ID: 157524
• Molecular Formular: C22H16F3N3
• Molecular Mass: 379.3777496
• Monoisotopic Mass: 379.12963219
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1cccc(c1)C(F)(F)F)n1cncn1
• Canonical SMILES: FC(c1cccc(c1)C(n1cncn1)(c1ccccc1)c1ccccc1)(F)F
• InChI: InChI=1S/C22H16F3N3/c23-22(24,25)20-13-7-12-19(14-20)21(28-16-26-15-27-28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H
• InChIKey: LXMQMMSGERCRSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{diphenyl[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazole
• IUPAC Traditional name: fluotrimazole
• Synonyms: Fluotrimazol; 三氟苯唑

Database IDs

• CAS Number: 31251-03-3
• EC Number: 250-534-5
• MDL Number: MFCD00078697
• Beilstein Number: 8395848
• PubChem SID: 24869020; 162251661
• PubChem CID: 91600

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.749232
• LogD (pH = 7.4): 5.7493877
• Log P: 5.7493896
• Molar Refractivity: 115.1594 cm^3
• Polarizability: 37.707954 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: XZ4803020
• German water hazard class: 2
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C22H16F3N3

DETAILS

Sigma Aldrich - 45507

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH