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

• ChemBase ID: 33297
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: n1(c(nnc1CNc1c2c(ccc1)cccc2)SCC(=O)NN)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC(=O)NN)CNc1cccc2c1cccc2
• InChI: InChI=1S/C18H20N6OS/c1-2-10-24-16(22-23-18(24)26-12-17(25)21-19)11-20-15-9-5-7-13-6-3-4-8-14(13)15/h2-9,20H,1,10-12,19H2,(H,21,25)
• InChIKey: LHLCUUKNXGZTPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02255655
• PubChem SID: 160996604
• PubChem CID: 25219151

CALCULATED PROPERTIES

• Acid pKa: 12.191754
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4821345
• LogD (pH = 7.4): 1.4848021
• Log P: 1.4848428
• Molar Refractivity: 108.6427 cm^3
• Polarizability: 41.013138 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false