7-chloro-3-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine

• ChemBase ID: 273894
• Molecular Formular: C11H5ClF2N4
• Molecular Mass: 266.6340064
• Monoisotopic Mass: 266.0170803
• SMILES: n12c(nnc1cc(nc2)Cl)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nnc2n1cnc(c2)Cl
• InChI: InChI=1S/C11H5ClF2N4/c12-9-4-10-16-17-11(18(10)5-15-9)7-2-1-6(13)3-8(7)14/h1-5H
• InChIKey: VPCJUDZTIMTQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
• IUPAC Traditional name: 7-chloro-3-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
• Synonyms: 7-chloro-3-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine

Database IDs

• MDL Number: MFCD11540555
• PubChem SID: 164329804
• PubChem CID: 43327115

CALCULATED PROPERTIES

• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7350531
• LogD (pH = 7.4): 1.7351385
• Log P: 1.7351396
• Molar Refractivity: 75.7491 cm^3
• Polarizability: 23.227064 Å^3

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.518

Product Information

• Purity: 95%