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

• ChemBase ID: 27822
• Molecular Formular: C11H9Cl2N3S
• Molecular Mass: 286.18026
• Monoisotopic Mass: 284.98942366
• SMILES: n1(c(nnc1S)c1cc(c(cc1)Cl)Cl)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H9Cl2N3S/c1-2-5-16-10(14-15-11(16)17)7-3-4-8(12)9(13)6-7/h2-4,6H,1,5H2,(H,15,17)
• InChIKey: MRLFJUYOVZAQLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 725217-55-0
• MDL Number: MFCD04138211
• PubChem SID: 160991129
• PubChem CID: 956219

CALCULATED PROPERTIES

• Acid pKa: 7.1581945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.850429
• LogD (pH = 7.4): 3.44853
• Log P: 3.859567
• Molar Refractivity: 85.4827 cm^3
• Polarizability: 28.661142 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false