2,2,2-trifluoroethyl N-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}carbamate

• ChemBase ID: 267215
• Molecular Formular: C10H10F3N5O2
• Molecular Mass: 289.2139096
• Monoisotopic Mass: 289.07865925
• SMILES: c12nc(nn1c(cc(n2)C)C)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1nn2c(n1)nc(cc2C)C)OCC(F)(F)F
• InChI: InChI=1S/C10H10F3N5O2/c1-5-3-6(2)18-8(14-5)15-7(17-18)16-9(19)20-4-10(11,12)13/h3H,4H2,1-2H3,(H,16,17,19)
• InChIKey: GKIBCPSFHGCSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}carbamate
• Synonyms: 2,2,2-trifluoroethyl N-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}carbamate

Database IDs

• MDL Number: MFCD16547543
• PubChem SID: 164323125
• PubChem CID: 47002961

CALCULATED PROPERTIES

• Acid pKa: 13.2867775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0343678
• LogD (pH = 7.4): 2.0343673
• Log P: 2.0343678
• Molar Refractivity: 75.2288 cm^3
• Polarizability: 22.190466 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.458

Product Information

• Purity: 95%