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

• ChemBase ID: 33309
• Molecular Formular: C12H15ClN6OS
• Molecular Mass: 326.8051
• Monoisotopic Mass: 326.07165781
• SMILES: n1(c(nnc1CNc1cc(Cl)ccc1)SCC(=O)NN)C
• Canonical SMILES: NNC(=O)CSc1nnc(n1C)CNc1cccc(c1)Cl
• InChI: InChI=1S/C12H15ClN6OS/c1-19-10(6-15-9-4-2-3-8(13)5-9)17-18-12(19)21-7-11(20)16-14/h2-5,15H,6-7,14H2,1H3,(H,16,20)
• InChIKey: BLYYGTRDDCHLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11696434
• PubChem SID: 160996616
• PubChem CID: 25219160

CALCULATED PROPERTIES

• Acid pKa: 11.9182625
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.36546928
• LogD (pH = 7.4): 0.3681147
• Log P: 0.3681608
• Molar Refractivity: 87.8346 cm^3
• Polarizability: 31.927986 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false