5-(2,4-dichlorophenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27818
• Molecular Formular: C10H9Cl2N3S
• Molecular Mass: 274.16956
• Monoisotopic Mass: 272.98942366
• SMILES: c1(n(c(nn1)S)CC)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: CCn1c(S)nnc1c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C10H9Cl2N3S/c1-2-15-9(13-14-10(15)16)7-4-3-6(11)5-8(7)12/h3-5H,2H2,1H3,(H,14,16)
• InChIKey: URGAJCLVURYCLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dichlorophenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(2,4-Dichlorophenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 29527-30-8
• MDL Number: MFCD01163893
• PubChem SID: 160991125
• PubChem CID: 779634

CALCULATED PROPERTIES

• Acid pKa: 7.1214085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.475211
• LogD (pH = 7.4): 3.052695
• Log P: 3.4851248
• Molar Refractivity: 81.0686 cm^3
• Polarizability: 26.983397 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.55

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%