2-{[4-cyclohexyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

• ChemBase ID: 239846
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(cc1)C)C1CCCCC1
• Canonical SMILES: NNC(=O)CSc1nnc(n1C1CCCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C17H23N5OS/c1-12-7-9-13(10-8-12)16-20-21-17(24-11-15(23)19-18)22(16)14-5-3-2-4-6-14/h7-10,14H,2-6,11,18H2,1H3,(H,19,23)
• InChIKey: GUUQZIYOULCNLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-cyclohexyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
• IUPAC Traditional name: 2-{[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
• Synonyms: 2-{[4-cyclohexyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

Database IDs

• MDL Number: MFCD07364325
• PubChem SID: 164295756
• PubChem CID: 16637129

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.55738
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8286786
• LogD (pH = 7.4): 2.8311265
• Log P: 2.8311605
• Molar Refractivity: 110.0534 cm^3
• Polarizability: 37.92384 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.32

Product Information

• Purity: 95%