[5-chloro-1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]methyl N-methylcarbamate

• ChemBase ID: 84519
• Molecular Formular: C11H10Cl2N4O2
• Molecular Mass: 301.1287
• Monoisotopic Mass: 300.01808094
• SMILES: n1(c2ccc(cc2)Cl)nnc(c1Cl)COC(=O)NC
• Canonical SMILES: CNC(=O)OCc1nnn(c1Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H10Cl2N4O2/c1-14-11(18)19-6-9-10(13)17(16-15-9)8-4-2-7(12)3-5-8/h2-5H,6H2,1H3,(H,14,18)
• InChIKey: MYLWQRIHTCQSAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]methyl N-methylcarbamate
• IUPAC Traditional name: [5-chloro-1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methyl N-methylcarbamate
• Synonyms: [5-chloro-1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]methyl N-methylcarbamate

Database IDs

• MDL Number: MFCD00103710
• PubChem SID: 162071635
• PubChem CID: 2782164

CALCULATED PROPERTIES

• Acid pKa: 13.241008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2466664
• LogD (pH = 7.4): 2.246666
• Log P: 2.2466667
• Molar Refractivity: 71.406 cm^3
• Polarizability: 27.862074 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true