2,2,2-trifluoroethyl N-[6-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]carbamate

• ChemBase ID: 263490
• Molecular Formular: C10H8F3N5O2
• Molecular Mass: 287.1980296
• Monoisotopic Mass: 287.06300918
• SMILES: n1(ncnc1)c1ncc(NC(=O)OCC(F)(F)F)cc1
• Canonical SMILES: O=C(Nc1ccc(nc1)n1cncn1)OCC(F)(F)F
• InChI: InChI=1S/C10H8F3N5O2/c11-10(12,13)4-20-9(19)17-7-1-2-8(15-3-7)18-6-14-5-16-18/h1-3,5-6H,4H2,(H,17,19)
• InChIKey: LDXGMVKXQVNSOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[6-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[6-(1,2,4-triazol-1-yl)pyridin-3-yl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[6-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]carbamate

Database IDs

• MDL Number: MFCD14705583
• PubChem SID: 164319400
• PubChem CID: 47002164

CALCULATED PROPERTIES

• Acid pKa: 12.734036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5613592
• LogD (pH = 7.4): 1.5614247
• Log P: 1.5614275
• Molar Refractivity: 63.6871 cm^3
• Polarizability: 22.057617 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 0.73

Product Information

• Purity: 95%