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

• ChemBase ID: 239816
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(cc1)C)c1ccc(cc1)OC
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccc(cc1)OC)c1ccc(cc1)C
• InChI: InChI=1S/C18H19N5O2S/c1-12-3-5-13(6-4-12)17-21-22-18(26-11-16(24)20-19)23(17)14-7-9-15(25-2)10-8-14/h3-10H,11,19H2,1-2H3,(H,20,24)
• InChIKey: BWOOILBCDRGOGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364300
• PubChem SID: 164295726
• PubChem CID: 16637106

CALCULATED PROPERTIES

• Acid pKa: 12.233656
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.255638
• LogD (pH = 7.4): 2.2580628
• Log P: 2.2581
• Molar Refractivity: 125.5993 cm^3
• Polarizability: 40.47042 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.38

Product Information

• Purity: 95%