7-chloro-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase ID: 260305
• Molecular Formular: C6H2ClF3N4
• Molecular Mass: 222.5550896
• Monoisotopic Mass: 221.99200842
• SMILES: n12c(nc(cc1Cl)C(F)(F)F)ncn2
• Canonical SMILES: Clc1cc(nc2n1ncn2)C(F)(F)F
• InChI: InChI=1S/C6H2ClF3N4/c7-4-1-3(6(8,9)10)13-5-11-2-12-14(4)5/h1-2H
• InChIKey: XIJVOFVFGZWNSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-chloro-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
• Synonyms: 7-chloro-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD09041875
• PubChem SID: 164316215
• PubChem CID: 16768300

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7953063
• LogD (pH = 7.4): 1.7953067
• Log P: 1.7953067
• Molar Refractivity: 54.0125 cm^3
• Polarizability: 15.098143 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.195

Product Information

• Purity: 95%