2,2,2-trifluoroethyl N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}carbamate

• ChemBase ID: 268487
• Molecular Formular: C9H11F3N4O2
• Molecular Mass: 264.2044496
• Monoisotopic Mass: 264.08341027
• SMILES: n12c(nnc1CCC2)CNC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(NCc1nnc2n1CCC2)OCC(F)(F)F
• InChI: InChI=1S/C9H11F3N4O2/c10-9(11,12)5-18-8(17)13-4-7-15-14-6-2-1-3-16(6)7/h1-5H2,(H,13,17)
• InChIKey: FBFGYKVIXSHUAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}carbamate
• Synonyms: 2,2,2-trifluoroethyl N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}carbamate

Database IDs

• MDL Number: MFCD17976980
• PubChem SID: 164324397
• PubChem CID: 47087501

CALCULATED PROPERTIES

• Acid pKa: 10.610633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.059860405
• LogD (pH = 7.4): 0.059995234
• Log P: 0.060236756
• Molar Refractivity: 55.7796 cm^3
• Polarizability: 19.922832 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): -0.536

Product Information

• Purity: 95%