2-({5-[(naphthalen-2-yloxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetohydrazide

• ChemBase ID: 60475
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: n1(c(nnc1COc1cc2c(cc1)cccc2)SCC(=O)NN)CC=C
• Canonical SMILES: C=CCn1c(COc2ccc3c(c2)cccc3)nnc1SCC(=O)NN
• InChI: InChI=1S/C18H19N5O2S/c1-2-9-23-16(21-22-18(23)26-12-17(24)20-19)11-25-15-8-7-13-5-3-4-6-14(13)10-15/h2-8,10H,1,9,11-12,19H2,(H,20,24)
• InChIKey: HTARLGVTDQVIAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[(naphthalen-2-yloxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetohydrazide
• IUPAC Traditional name: 2-({5-[(naphthalen-2-yloxy)methyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}sulfanyl)acetohydrazide
• Synonyms: 2-({4-Allyl-5-[(2-naphthyloxy)methyl]-4H-1,2,4-triazol-3-yl}thio)acetohydrazide

Database IDs

• MDL Number: MFCD19103410
• PubChem SID: 162026216
• PubChem CID: 56760762

CALCULATED PROPERTIES

• Acid pKa: 11.819662
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8519471
• LogD (pH = 7.4): 1.8543472
• Log P: 1.8543934
• Molar Refractivity: 104.9121 cm^3
• Polarizability: 40.545486 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false