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

• ChemBase ID: 239837
• Molecular Formular: C14H19N5O3S
• Molecular Mass: 337.39736
• Monoisotopic Mass: 337.12086049
• SMILES: n1(c(nnc1SCC(=O)NN)c1cc(c(cc1)OC)OC)CC
• Canonical SMILES: NNC(=O)CSc1nnc(n1CC)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C14H19N5O3S/c1-4-19-13(17-18-14(19)23-8-12(20)16-15)9-5-6-10(21-2)11(7-9)22-3/h5-7H,4,8,15H2,1-3H3,(H,16,20)
• InChIKey: LKNYJXWAIFFBIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364318
• PubChem SID: 164295747
• PubChem CID: 16637122

CALCULATED PROPERTIES

• Acid pKa: 11.9652405
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5574518
• LogD (pH = 7.4): 0.55989194
• Log P: 0.55993414
• Molar Refractivity: 101.673 cm^3
• Polarizability: 34.592396 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.099

Product Information

• Purity: 95%