4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzohydrazide

• ChemBase ID: 230541
• Molecular Formular: C11H13N5OS
• Molecular Mass: 263.31882
• Monoisotopic Mass: 263.08408106
• SMILES: n1(c(nnc1)SCc1ccc(C(=O)NN)cc1)C
• Canonical SMILES: NNC(=O)c1ccc(cc1)CSc1nncn1C
• InChI: InChI=1S/C11H13N5OS/c1-16-7-13-15-11(16)18-6-8-2-4-9(5-3-8)10(17)14-12/h2-5,7H,6,12H2,1H3,(H,14,17)
• InChIKey: PUPUBVKMEUONCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzohydrazide
• IUPAC Traditional name: 4-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}benzohydrazide
• Synonyms: 4-(4-Methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-benzoic acid hydrazide

Database IDs

• MDL Number: MFCD03147248
• PubChem SID: 164286451
• PubChem CID: 2360211

CALCULATED PROPERTIES

• Acid pKa: 14.382123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.60430825
• LogD (pH = 7.4): 0.6053142
• Log P: 0.60532707
• Molar Refractivity: 74.5822 cm^3
• Polarizability: 26.810377 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): -0.71

Product Information

• Purity: 95%