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

• ChemBase ID: 60474
• Molecular Formular: C14H17IN6OS
• Molecular Mass: 444.29385
• Monoisotopic Mass: 444.02292819
• SMILES: n1(c(nnc1CNc1ccc(I)cc1)SCC(=O)NN)CC=C
• Canonical SMILES: NNC(=O)CSc1nnc(n1CC=C)CNc1ccc(cc1)I
• InChI: InChI=1S/C14H17IN6OS/c1-2-7-21-12(8-17-11-5-3-10(15)4-6-11)19-20-14(21)23-9-13(22)18-16/h2-6,17H,1,7-9,16H2,(H,18,22)
• InChIKey: OWBSENATMOVZME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02255650
• PubChem SID: 162026215
• PubChem CID: 56760761

CALCULATED PROPERTIES

• Acid pKa: 12.093082
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.42133
• LogD (pH = 7.4): 1.4242648
• Log P: 1.4243104
• Molar Refractivity: 105.555 cm^3
• Polarizability: 38.67656 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