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

• ChemBase ID: 27816
• Molecular Formular: C11H10ClN3S
• Molecular Mass: 251.7352
• Monoisotopic Mass: 251.02839602
• SMILES: n1(c(nnc1S)c1ccc(cc1)Cl)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1ccc(cc1)Cl
• InChI: InChI=1S/C11H10ClN3S/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: MYVPOZBQHZUCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91092-12-5
• MDL Number: MFCD01046338
• PubChem SID: 160991123
• PubChem CID: 764323

CALCULATED PROPERTIES

• Acid pKa: 7.5621233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2518532
• LogD (pH = 7.4): 3.039095
• Log P: 3.2555223
• Molar Refractivity: 80.6779 cm^3
• Polarizability: 26.743855 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.331

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%