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

• ChemBase ID: 60484
• Molecular Formular: C14H16BrN5OS
• Molecular Mass: 382.27874
• Monoisotopic Mass: 381.02589316
• SMILES: n1(c(nnc1c1ccc(cc1)Br)SC(C(=O)NN)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1c1ccc(cc1)Br)SC(C(=O)NN)C
• InChI: InChI=1S/C14H16BrN5OS/c1-3-8-20-12(10-4-6-11(15)7-5-10)18-19-14(20)22-9(2)13(21)17-16/h3-7,9H,1,8,16H2,2H3,(H,17,21)
• InChIKey: KQFDRDIUYIEOIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103415
• PubChem SID: 162026225
• PubChem CID: 56760769

CALCULATED PROPERTIES

• Acid pKa: 12.2530775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5847938
• LogD (pH = 7.4): 2.587199
• Log P: 2.5872355
• Molar Refractivity: 105.2774 cm^3
• Polarizability: 35.811527 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false