5-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]furan-2-yl}-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 82751
• Molecular Formular: C11H9Cl2N5OS
• Molecular Mass: 330.19306
• Monoisotopic Mass: 328.99048629
• SMILES: n1(c(nnc1S)c1ccc(o1)Cn1c(c(Cl)nc1)Cl)C
• Canonical SMILES: Clc1ncn(c1Cl)Cc1ccc(o1)c1nnc(n1C)S
• InChI: InChI=1S/C11H9Cl2N5OS/c1-17-10(15-16-11(17)20)7-3-2-6(19-7)4-18-5-14-8(12)9(18)13/h2-3,5H,4H2,1H3,(H,16,20)
• InChIKey: IYSGWXXGNJGBKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]furan-2-yl}-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-{5-[(4,5-dichloroimidazol-1-yl)methyl]furan-2-yl}-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2-furyl}-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD00277445
• PubChem SID: 162069870
• PubChem CID: 2779043

CALCULATED PROPERTIES

• Acid pKa: 7.053068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8604362
• LogD (pH = 7.4): 1.3998834
• Log P: 1.8734318
• Molar Refractivity: 92.1149 cm^3
• Polarizability: 30.420286 Å^3
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true