2-{[5-(phenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanehydrazide

• ChemBase ID: 60468
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: c1(n(c(nn1)COc1ccccc1)CC=C)SC(C(=O)NN)C
• Canonical SMILES: C=CCn1c(nnc1SC(C(=O)NN)C)COc1ccccc1
• InChI: InChI=1S/C15H19N5O2S/c1-3-9-20-13(10-22-12-7-5-4-6-8-12)18-19-15(20)23-11(2)14(21)17-16/h3-8,11H,1,9-10,16H2,2H3,(H,17,21)
• InChIKey: KNSFUMMCJLHWSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(phenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanehydrazide
• IUPAC Traditional name: 2-{[5-(phenoxymethyl)-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl]sulfanyl}propanehydrazide
• Synonyms: 2-{[4-Allyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]thio}propanohydrazide

Database IDs

• MDL Number: MFCD19103405
• PubChem SID: 162026209
• PubChem CID: 56760756

CALCULATED PROPERTIES

• Acid pKa: 11.89764
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4312694
• LogD (pH = 7.4): 1.4336377
• Log P: 1.4336808
• Molar Refractivity: 92.9558 cm^3
• Polarizability: 34.903454 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