1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 842369
• Molecular Formular: C16H13N5S2
• Molecular Mass: 339.43792
• Monoisotopic Mass: 339.06123744
• SMILES: c1(nnn(c1)Cc1nc(sc1)Cc1ccccc1)c1nccs1
• Canonical SMILES: c1ccc(cc1)Cc1scc(n1)Cn1nnc(c1)c1nccs1
• InChI: InChI=1S/C16H13N5S2/c1-2-4-12(5-3-1)8-15-18-13(11-23-15)9-21-10-14(19-20-21)16-17-6-7-22-16/h1-7,10-11H,8-9H2
• InChIKey: IYNMICPXUUAGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1,2,3-triazole
• Synonyms: 1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5113776
• LogD (pH = 7.4): 3.5117805
• Log P: 3.5117857
• Molar Refractivity: 111.7178 cm^3
• Polarizability: 34.828262 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -4.24
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 5