2-({4-phenyl-5-[(phenylamino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetohydrazide

• ChemBase ID: 33280
• Molecular Formular: C17H18N6OS
• Molecular Mass: 354.42942
• Monoisotopic Mass: 354.12628023
• SMILES: n1(c(nnc1CNc1ccccc1)SCC(=O)NN)c1ccccc1
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccccc1)CNc1ccccc1
• InChI: InChI=1S/C17H18N6OS/c18-20-16(24)12-25-17-22-21-15(11-19-13-7-3-1-4-8-13)23(17)14-9-5-2-6-10-14/h1-10,19H,11-12,18H2,(H,20,24)
• InChIKey: KGPOPAALDUPTNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-phenyl-5-[(phenylamino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetohydrazide
• IUPAC Traditional name: 2-({4-phenyl-5-[(phenylamino)methyl]-1,2,4-triazol-3-yl}sulfanyl)acetohydrazide
• Synonyms: 2-{[5-(Anilinomethyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}acetohydrazide

Database IDs

• MDL Number: MFCD11696419
• PubChem SID: 160996587
• PubChem CID: 11485017

CALCULATED PROPERTIES

• Acid pKa: 12.225941
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4577228
• LogD (pH = 7.4): 1.4608537
• Log P: 1.4609
• Molar Refractivity: 113.1267 cm^3
• Polarizability: 38.49925 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false