2-methyl-5-({3-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}sulfanyl)-1,3,4-thiadiazole

• ChemBase ID: 409094
• Molecular Formular: C11H12N6S3
• Molecular Mass: 324.44818
• Monoisotopic Mass: 324.02855741
• SMILES: c1(nnn(c1)CCCSc1sc(nn1)C)c1nccs1
• Canonical SMILES: Cc1nnc(s1)SCCCn1nnc(c1)c1nccs1
• InChI: InChI=1S/C11H12N6S3/c1-8-13-15-11(20-8)19-5-2-4-17-7-9(14-16-17)10-12-3-6-18-10/h3,6-7H,2,4-5H2,1H3
• InChIKey: PMUQGAAXGWOPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-({3-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}sulfanyl)-1,3,4-thiadiazole
• IUPAC Traditional name: 2-methyl-5-({3-[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]propyl}sulfanyl)-1,3,4-thiadiazole
• Synonyms: 2-methyl-5-({3-[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}thio)-1,3,4-thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0580955
• LogD (pH = 7.4): 2.0581236
• Log P: 2.058124
• Molar Refractivity: 104.2641 cm^3
• Polarizability: 31.217571 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.33
• LOG S: -3.56
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 6