5-(1H-1,3-benzodiazol-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 71671
• Molecular Formular: C10H9N5S
• Molecular Mass: 231.27696
• Monoisotopic Mass: 231.05786631
• SMILES: [nH]1c(nnc1Cn1cnc2c1cccc2)S
• Canonical SMILES: Sc1nnc([nH]1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C10H9N5S/c16-10-12-9(13-14-10)5-15-6-11-7-3-1-2-4-8(7)15/h1-4,6H,5H2,(H2,12,13,14,16)
• InChIKey: SZUHQVSECOFEEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-(1H-Benzimidazol-1-ylmethyl)-4H-1,2,4-triazole-3-thiol; 5-((1H-benzo[d]imidazol-1-yl)methyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• PubChem SID: 162103675
• PubChem CID: 28692912

CALCULATED PROPERTIES

• Acid pKa: 7.751069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6905527
• LogD (pH = 7.4): 0.7991914
• Log P: 0.97935516
• Molar Refractivity: 64.4589 cm^3
• Polarizability: 24.998508 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT