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

• ChemBase ID: 27870
• Molecular Formular: C12H12ClN3OS
• Molecular Mass: 281.76118
• Monoisotopic Mass: 281.0389607
• SMILES: n1(c(nnc1COc1ccc(Cl)cc1)S)CC=C
• Canonical SMILES: C=CCn1c(COc2ccc(cc2)Cl)nnc1S
• InChI: InChI=1S/C12H12ClN3OS/c1-2-7-16-11(14-15-12(16)18)8-17-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H,15,18)
• InChIKey: DGUCHXFAQSKIJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-chlorophenoxymethyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 333767-06-9
• MDL Number: MFCD01116589
• PubChem SID: 160991177
• PubChem CID: 756974

CALCULATED PROPERTIES

• Acid pKa: 7.28819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8639498
• LogD (pH = 7.4): 2.5307572
• Log P: 2.8707201
• Molar Refractivity: 75.9791 cm^3
• Polarizability: 28.598797 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.058

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%