1-(2,3-dihydro-1H-inden-4-yl)-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 534569
• Molecular Formular: C15H14N4S
• Molecular Mass: 282.36346
• Monoisotopic Mass: 282.09391747
• SMILES: n1(c(ncn1)Cc1ncsc1)c1c2c(ccc1)CCC2
• Canonical SMILES: c1scc(n1)Cc1ncnn1c1cccc2c1CCC2
• InChI: InChI=1S/C15H14N4S/c1-3-11-4-2-6-14(13(11)5-1)19-15(16-9-18-19)7-12-8-20-10-17-12/h2,4,6,8-10H,1,3,5,7H2
• InChIKey: LZLYHQZPOHTWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-4-yl)-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-4-yl)-5-(1,3-thiazol-4-ylmethyl)-1,2,4-triazole
• Synonyms: 1-(2,3-dihydro-1H-inden-4-yl)-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3819177
• LogD (pH = 7.4): 3.3822734
• Log P: 3.382278
• Molar Refractivity: 80.474 cm^3
• Polarizability: 30.284819 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -3.56
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3