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

• ChemBase ID: 466187
• Molecular Formular: C14H15N5S
• Molecular Mass: 285.3674
• Monoisotopic Mass: 285.10481651
• SMILES: c1(nnn(c1)Cc1c(nns1)C)C(c1ccccc1)C
• Canonical SMILES: CC(c1nnn(c1)Cc1snnc1C)c1ccccc1
• InChI: InChI=1S/C14H15N5S/c1-10(12-6-4-3-5-7-12)13-8-19(17-16-13)9-14-11(2)15-18-20-14/h3-8,10H,9H2,1-2H3
• InChIKey: BUIPGEQXVIYBPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1059408
• LogD (pH = 7.4): 3.1059465
• Log P: 3.1059465
• Molar Refractivity: 90.4925 cm^3
• Polarizability: 29.509382 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -3.64
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4