5-[3-chloro-5-(2-chlorophenyl)-1,2-thiazol-4-yl]-1H-1,2,4-triazole

• ChemBase ID: 83241
• Molecular Formular: C11H6Cl2N4S
• Molecular Mass: 297.16314
• Monoisotopic Mass: 295.96902257
• SMILES: s1c(c(c2ncn[nH]2)c(n1)Cl)c1c(cccc1)Cl
• Canonical SMILES: Clc1ccccc1c1snc(c1c1[nH]ncn1)Cl
• InChI: InChI=1S/C11H6Cl2N4S/c12-7-4-2-1-3-6(7)9-8(10(13)17-18-9)11-14-5-15-16-11/h1-5H,(H,14,15,16)
• InChIKey: HPBSHMXTSZZCDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-chloro-5-(2-chlorophenyl)-1,2-thiazol-4-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[3-chloro-5-(2-chlorophenyl)-1,2-thiazol-4-yl]-2H-1,2,4-triazole
• Synonyms: 3-chloro-5-(2-chlorophenyl)-4-(1H-1,2,4-triazol-5-yl)isothiazole

Database IDs

• MDL Number: MFCD00206854
• PubChem SID: 162070360
• PubChem CID: 2779921

CALCULATED PROPERTIES

• Acid pKa: 7.689706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6547399
• LogD (pH = 7.4): 3.483008
• Log P: 3.657492
• Molar Refractivity: 85.5533 cm^3
• Polarizability: 29.141516 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true