1-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-3,3-dimethylbutan-2-one

• ChemBase ID: 82536
• Molecular Formular: C13H17Cl2N5OS
• Molecular Mass: 362.27798
• Monoisotopic Mass: 361.05308655
• SMILES: n1(c(nnc1SCC(=O)C(C)(C)C)Cn1c(c(Cl)nc1)Cl)C
• Canonical SMILES: Clc1c(Cl)ncn1Cc1nnc(n1C)SCC(=O)C(C)(C)C
• InChI: InChI=1S/C13H17Cl2N5OS/c1-13(2,3)8(21)6-22-12-18-17-9(19(12)4)5-20-7-16-10(14)11(20)15/h7H,5-6H2,1-4H3
• InChIKey: ZLKOKUHQDQHMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-3,3-dimethylbutan-2-one
• IUPAC Traditional name: 1-({5-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}sulfanyl)-3,3-dimethylbutan-2-one
• Synonyms: 1-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-3,3-dimethylbutan-2-one

Database IDs

• MDL Number: MFCD00206676
• PubChem SID: 162069655
• PubChem CID: 2778711

CALCULATED PROPERTIES

• Acid pKa: 17.729624
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7708535
• LogD (pH = 7.4): 2.772382
• Log P: 2.7724016
• Molar Refractivity: 92.3067 cm^3
• Polarizability: 34.39208 Å^3
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true