1-(2,6-dichloropyridin-4-yl)-3-[5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]urea

• ChemBase ID: 84408
• Molecular Formular: C9H8Cl2N6OS
• Molecular Mass: 319.17042
• Monoisotopic Mass: 317.98573527
• SMILES: [nH]1c(nnc1SC)NC(=O)Nc1cc(nc(c1)Cl)Cl
• Canonical SMILES: CSc1nnc([nH]1)NC(=O)Nc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C9H8Cl2N6OS/c1-19-9-15-7(16-17-9)14-8(18)12-4-2-5(10)13-6(11)3-4/h2-3H,1H3,(H3,12,13,14,15,16,17,18)
• InChIKey: UVPCMDDFWSRJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichloropyridin-4-yl)-3-[5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]urea
• IUPAC Traditional name: 1-(2,6-dichloropyridin-4-yl)-3-[5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]urea
• Synonyms: N-(2,6-dichloro-4-pyridyl)-N'-[5-(methylthio)-4H-1,2,4-triazol-3-yl]urea

Database IDs

• MDL Number: MFCD00207345
• PubChem SID: 162071524
• PubChem CID: 2782056

CALCULATED PROPERTIES

• Acid pKa: 6.7534614
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4465437
• LogD (pH = 7.4): 1.9197232
• Log P: 2.467222
• Molar Refractivity: 80.5046 cm^3
• Polarizability: 28.132658 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true