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

• ChemBase ID: 239823
• Molecular Formular: C21H25N5O2S
• Molecular Mass: 411.5205
• Monoisotopic Mass: 411.17289607
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(C(C)(C)C)cc1)c1ccc(cc1)OC
• Canonical SMILES: NNC(=O)CSc1nnc(n1c1ccc(cc1)OC)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H25N5O2S/c1-21(2,3)15-7-5-14(6-8-15)19-24-25-20(29-13-18(27)23-22)26(19)16-9-11-17(28-4)12-10-16/h5-12H,13,22H2,1-4H3,(H,23,27)
• InChIKey: ZZWAUSJWCOHTDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364306
• PubChem SID: 164295733
• PubChem CID: 16637112

CALCULATED PROPERTIES

• Acid pKa: 12.21764
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4156384
• LogD (pH = 7.4): 3.4180627
• Log P: 3.4181
• Molar Refractivity: 139.224 cm^3
• Polarizability: 45.99734 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.707

Product Information

• Purity: 95%