7-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine

• ChemBase ID: 283267
• Molecular Formular: C11H7ClN4
• Molecular Mass: 230.65308
• Monoisotopic Mass: 230.03592392
• SMILES: n12c(nnc1c1ccccc1)cc(nc2)Cl
• Canonical SMILES: Clc1ncn2c(c1)nnc2c1ccccc1
• InChI: InChI=1S/C11H7ClN4/c12-9-6-10-14-15-11(16(10)7-13-9)8-4-2-1-3-5-8/h1-7H
• InChIKey: IIPKMOYEGNSODC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11182622
• PubChem SID: 180668798
• PubChem CID: 43144460

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.449599
• LogD (pH = 7.4): 1.449734
• Log P: 1.4497358
• Molar Refractivity: 75.3163 cm^3
• Polarizability: 23.729862 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 2.232

Product Information

• Purity: 95%