2,6-dichloro-4-[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]pyridine

• ChemBase ID: 86735
• Molecular Formular: C9H8Cl2N4S
• Molecular Mass: 275.15762
• Monoisotopic Mass: 273.98467264
• SMILES: n1(c(nnc1SC)c1cc(nc(c1)Cl)Cl)C
• Canonical SMILES: CSc1nnc(n1C)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C9H8Cl2N4S/c1-15-8(13-14-9(15)16-2)5-3-6(10)12-7(11)4-5/h3-4H,1-2H3
• InChIKey: IJCIPEHBUDIJRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]pyridine
• IUPAC Traditional name: 2,6-dichloro-4-[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]pyridine
• Synonyms: 2,6-Dichloro-4-[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]pyridine

Database IDs

• MDL Number: MFCD00833055
• PubChem SID: 162073851
• PubChem CID: 2800078

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8859649
• LogD (pH = 7.4): 2.8860083
• Log P: 2.886009
• Molar Refractivity: 81.0348 cm^3
• Polarizability: 26.237684 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful