2,2,2-trifluoroethyl N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]carbamate

• ChemBase ID: 265293
• Molecular Formular: C8H11F3N4O2
• Molecular Mass: 252.1937496
• Monoisotopic Mass: 252.08341027
• SMILES: c1(n(cnn1)CC)CNC(=O)OCC(F)(F)F
• Canonical SMILES: CCn1cnnc1CNC(=O)OCC(F)(F)F
• InChI: InChI=1S/C8H11F3N4O2/c1-2-15-5-13-14-6(15)3-12-7(16)17-4-8(9,10)11/h5H,2-4H2,1H3,(H,12,16)
• InChIKey: IPBFCFYXCLJODK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]carbamate

Database IDs

• MDL Number: MFCD14705724
• PubChem SID: 164321203
• PubChem CID: 47002368

CALCULATED PROPERTIES

• Acid pKa: 10.579643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06685496
• LogD (pH = 7.4): 0.06672119
• Log P: 0.06697702
• Molar Refractivity: 53.1922 cm^3
• Polarizability: 18.886904 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): -0.291

Product Information

• Purity: 95%