5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27880
• Molecular Formular: C12H13Cl2N3OS
• Molecular Mass: 318.22212
• Monoisotopic Mass: 317.01563841
• SMILES: n1(c(nnc1CCCOc1c(cc(cc1)Cl)Cl)S)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCCCc1nnc(n1C)S
• InChI: InChI=1S/C12H13Cl2N3OS/c1-17-11(15-16-12(17)19)3-2-6-18-10-5-4-8(13)7-9(10)14/h4-5,7H,2-3,6H2,1H3,(H,16,19)
• InChIKey: QIDAXTYIYSQLDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-[3-(2,4-Dichlorophenoxy)propyl]-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04968877
• PubChem SID: 160991187
• PubChem CID: 3163486

CALCULATED PROPERTIES

• Acid pKa: 7.1835504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2602158
• LogD (pH = 7.4): 2.8725843
• Log P: 3.269189
• Molar Refractivity: 81.0756 cm^3
• Polarizability: 30.633217 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