5-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 14367
• Molecular Formular: C12H13N5S
• Molecular Mass: 259.33012
• Monoisotopic Mass: 259.08916644
• SMILES: c12c(nc([nH]1)CCc1n(c(nn1)S)C)cccc2
• Canonical SMILES: Cn1c(CCc2nc3c([nH]2)cccc3)nnc1S
• InChI: InChI=1S/C12H13N5S/c1-17-11(15-16-12(17)18)7-6-10-13-8-4-2-3-5-9(8)14-10/h2-5H,6-7H2,1H3,(H,13,14)(H,16,18)
• InChIKey: MKSYBYONNBYASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-[2-(1H-Benzoimidazol-2-yl)-ethyl]-4-methyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD02590974
• PubChem SID: 160977674
• PubChem CID: 865065

CALCULATED PROPERTIES

• Acid pKa: 7.824031
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.800448
• LogD (pH = 7.4): 1.2932625
• Log P: 1.3390363
• Molar Refractivity: 73.7083 cm^3
• Polarizability: 28.524685 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false