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

• ChemBase ID: 239808
• Molecular Formular: C13H17N5O2S
• Molecular Mass: 307.37138
• Monoisotopic Mass: 307.11029581
• SMILES: n1(c(nnc1SCC(=O)NN)c1ccc(cc1)OC)CC
• Canonical SMILES: NNC(=O)CSc1nnc(n1CC)c1ccc(cc1)OC
• InChI: InChI=1S/C13H17N5O2S/c1-3-18-12(9-4-6-10(20-2)7-5-9)16-17-13(18)21-8-11(19)15-14/h4-7H,3,8,14H2,1-2H3,(H,15,19)
• InChIKey: UBLJXSKEBAPQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364290
• PubChem SID: 164295718
• PubChem CID: 16637097

CALCULATED PROPERTIES

• Molar Refractivity: 95.2098 cm^3
• Polarizability: 32.053635 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.23472
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.71511805
• LogD (pH = 7.4): 0.71756816
• Log P: 0.7176054

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.376

Product Information

• Purity: 95%