5-(4-bromophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27824
• Molecular Formular: C11H10BrN3S
• Molecular Mass: 296.1862
• Monoisotopic Mass: 294.97788034
• SMILES: n1(c(nnc1S)c1ccc(cc1)Br)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1ccc(cc1)Br
• InChI: InChI=1S/C11H10BrN3S/c1-2-7-15-10(13-14-11(15)16)8-3-5-9(12)6-4-8/h2-6H,1,7H2,(H,14,16)
• InChIKey: KHZQHKVTLFISSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-bromophenyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-(4-bromophenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 91813-57-9
• MDL Number: MFCD01408750
• PubChem SID: 160991131
• PubChem CID: 719740

CALCULATED PROPERTIES

• Acid pKa: 7.5243354
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4162354
• LogD (pH = 7.4): 3.188988
• Log P: 3.4202302
• Molar Refractivity: 83.4959 cm^3
• Polarizability: 27.6008 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.481

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%