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

• ChemBase ID: 44251
• Molecular Formular: C14H8Cl3N3S
• Molecular Mass: 356.65742
• Monoisotopic Mass: 354.95045131
• SMILES: n1(c(nnc1S)c1cc(Cl)ccc1)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)n1c(S)nnc1c1cccc(c1)Cl
• InChI: InChI=1S/C14H8Cl3N3S/c15-9-3-1-2-8(6-9)13-18-19-14(21)20(13)12-5-4-10(16)7-11(12)17/h1-7H,(H,19,21)
• InChIKey: MLYFRFXBTRLSRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07021297
• PubChem SID: 162049014
• PubChem CID: 24213871

CALCULATED PROPERTIES

• Molar Refractivity: 111.2217 cm^3
• Polarizability: 35.48581 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.020056
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6743164
• LogD (pH = 7.4): 4.183911
• Log P: 4.6869

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%