4-amino-5-{[2-(pyridin-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 71876
• Molecular Formular: C15H13N7S
• Molecular Mass: 323.37562
• Monoisotopic Mass: 323.09531445
• SMILES: n1(c(nnc1Cn1c(nc2c1cccc2)c1ccccn1)S)N
• Canonical SMILES: Nn1c(S)nnc1Cn1c(nc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C15H13N7S/c16-22-13(19-20-15(22)23)9-21-12-7-2-1-5-10(12)18-14(21)11-6-3-4-8-17-11/h1-8H,9,16H2,(H,20,23)
• InChIKey: DTHMCOLUWBOXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-{[2-(pyridin-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-{[2-(pyridin-2-yl)-1,3-benzodiazol-1-yl]methyl}-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-[(2-pyridin-2-yl-1H-benzimidazol-1-yl)methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• PubChem SID: 162103950
• PubChem CID: 8030984

CALCULATED PROPERTIES

• Acid pKa: 7.7126403
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2039316
• LogD (pH = 7.4): 1.0422978
• Log P: 1.2067043
• Molar Refractivity: 102.9264 cm^3
• Polarizability: 35.51418 Å^3
• Polar Surface Area: 87.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT