5-(5-chlorothiophen-2-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 710787
• Molecular Formular: C7H6ClN3S
• Molecular Mass: 199.66064
• Monoisotopic Mass: 198.99709589
• SMILES: c1(nc(n[nH]1)C)c1sc(cc1)Cl
• Canonical SMILES: Cc1n[nH]c(n1)c1ccc(s1)Cl
• InChI: InChI=1S/C7H6ClN3S/c1-4-9-7(11-10-4)5-2-3-6(8)12-5/h2-3H,1H3,(H,9,10,11)
• InChIKey: QETQVXZNRAJSIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chlorothiophen-2-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(5-chlorothiophen-2-yl)-5-methyl-2H-1,2,4-triazole
• Synonyms: 5-(5-chloro-2-thienyl)-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.6844
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4059093
• LogD (pH = 7.4): 2.3848474
• Log P: 2.4062097
• Molar Refractivity: 59.5001 cm^3
• Polarizability: 18.931875 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.93
• LOG S: -3.16
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1