1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-1H-1,2,3-triazole-4-carbohydrazide

• ChemBase ID: 76755
• Molecular Formular: C13H12N10O2S
• Molecular Mass: 372.36518
• Monoisotopic Mass: 372.08654067
• SMILES: n1c(n2c(c(nn2)C(=O)NN)CSc2nc3c(cccc3)[nH]2)c(no1)N
• Canonical SMILES: NNC(=O)c1nnn(c1CSc1nc2c([nH]1)cccc2)c1nonc1N
• InChI: InChI=1S/C13H12N10O2S/c14-10-11(21-25-20-10)23-8(9(19-22-23)12(24)18-15)5-26-13-16-6-3-1-2-4-7(6)17-13/h1-4H,5,15H2,(H2,14,20)(H,16,17)(H,18,24)
• InChIKey: XEFKPFFRMVYMQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-1H-1,2,3-triazole-4-carbohydrazide
• IUPAC Traditional name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-1,2,3-triazole-4-carbohydrazide
• Synonyms: 1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-[(1H-benzimidazol-2-ylthio)methyl]-1H-1,2,3-triazole-4-carbohydrazide

Database IDs

• MDL Number: MFCD01305414
• PubChem SID: 162041658
• PubChem CID: 2061004

CALCULATED PROPERTIES

• Acid pKa: 10.337543
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.5292532
• LogD (pH = 7.4): 0.5498363
• Log P: 0.55055195
• Molar Refractivity: 97.5012 cm^3
• Polarizability: 35.325867 Å^3
• Polar Surface Area: 179.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant