3-{7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}pyridine

• ChemBase ID: 260769
• Molecular Formular: C10H6ClN5
• Molecular Mass: 231.64114
• Monoisotopic Mass: 231.0311729
• SMILES: n12c(nc(cc1Cl)c1cnccc1)ncn2
• Canonical SMILES: Clc1cc(nc2n1ncn2)c1cccnc1
• InChI: InChI=1S/C10H6ClN5/c11-9-4-8(7-2-1-3-12-5-7)15-10-13-6-14-16(9)10/h1-6H
• InChIKey: BGGWRZJJRJTKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}pyridine
• IUPAC Traditional name: 3-{7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}pyridine
• Synonyms: 3-{7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}pyridine

Database IDs

• MDL Number: MFCD09042009
• PubChem SID: 164316679
• PubChem CID: 16768400

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3275156
• LogD (pH = 7.4): 1.346759
• Log P: 1.3470112
• Molar Refractivity: 71.0181 cm^3
• Polarizability: 23.49775 Å^3
• Polar Surface Area: 55.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 0.967

Product Information

• Purity: 95%