tert-butyl N-{[4-phenyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]methyl}carbamate

• ChemBase ID: 117049
• Molecular Formular: C15H17F3N4O2
• Molecular Mass: 342.3162896
• Monoisotopic Mass: 342.13036046
• SMILES: c1(n(c(nn1)CNC(=O)OC(C)(C)C)c1ccccc1)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)NCc1nnc(n1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2/c1-14(2,3)24-13(23)19-9-11-20-21-12(15(16,17)18)22(11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,19,23)
• InChIKey: CUFXKMGYKNKZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[4-phenyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[4-phenyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl}carbamate
• Synonyms: tert-butyl {[4-phenyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]methyl}carbamate

Database IDs

• MDL Number: MFCD21091988
• PubChem SID: 162102379
• PubChem CID: 52903784

CALCULATED PROPERTIES

• Acid pKa: 12.1372795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0008967
• LogD (pH = 7.4): 2.0008926
• Log P: 2.0009
• Molar Refractivity: 92.3469 cm^3
• Polarizability: 30.649908 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.54476

Product Information

• Purity: 95%