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

• ChemBase ID: 27976
• Molecular Formular: C12H12ClN3OS
• Molecular Mass: 281.76118
• Monoisotopic Mass: 281.0389607
• SMILES: n1(c(nnc1COc1c(Cl)cccc1)S)CC=C
• Canonical SMILES: C=CCn1c(COc2ccccc2Cl)nnc1S
• InChI: InChI=1S/C12H12ClN3OS/c1-2-7-16-11(14-15-12(16)18)8-17-10-6-4-3-5-9(10)13/h2-6H,1,7-8H2,(H,15,18)
• InChIKey: XDSRTEMPZXVHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04139896
• PubChem SID: 160991283
• PubChem CID: 1092857

CALCULATED PROPERTIES

• Acid pKa: 7.291188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8639958
• LogD (pH = 7.4): 2.5323074
• Log P: 2.8707201
• Molar Refractivity: 75.9791 cm^3
• Polarizability: 28.624971 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false