1-(2,6-dichloro-4-methylpyridine-3-carbonyl)-3-(4H-1,2,4-triazol-4-yl)urea

• ChemBase ID: 84291
• Molecular Formular: C10H8Cl2N6O2
• Molecular Mass: 315.11552
• Monoisotopic Mass: 314.00857889
• SMILES: N(C(=O)c1c(cc(nc1Cl)Cl)C)C(=O)Nn1cnnc1
• Canonical SMILES: O=C(NC(=O)c1c(C)cc(nc1Cl)Cl)Nn1cnnc1
• InChI: InChI=1S/C10H8Cl2N6O2/c1-5-2-6(11)15-8(12)7(5)9(19)16-10(20)17-18-3-13-14-4-18/h2-4H,1H3,(H2,16,17,19,20)
• InChIKey: BNOGNPXDPWIWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichloro-4-methylpyridine-3-carbonyl)-3-(4H-1,2,4-triazol-4-yl)urea
• IUPAC Traditional name: 1-(2,6-dichloro-4-methylpyridine-3-carbonyl)-3-(1,2,4-triazol-4-yl)urea
• Synonyms: N-[(2,6-dichloro-4-methyl-3-pyridyl)carbonyl]-N'-(4H-1,2,4-triazol-4-yl)urea

Database IDs

• MDL Number: MFCD00207249
• PubChem SID: 162071407
• PubChem CID: 2781823

CALCULATED PROPERTIES

• Acid pKa: 6.603737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.056384295
• LogD (pH = 7.4): -0.7417755
• Log P: 0.08918133
• Molar Refractivity: 77.0352 cm^3
• Polarizability: 26.80679 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true