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

• ChemBase ID: 572826
• Molecular Formular: C13H14N6S
• Molecular Mass: 286.35546
• Monoisotopic Mass: 286.10006548
• SMILES: s1c(nnc1N)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: Nc1nnc(s1)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C13H14N6S/c14-13-19-18-12(20-13)8-11-15-10(16-17-11)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,14,19)(H,15,16,17)
• InChIKey: ZGBLZWIGVRGEIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.903874
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2201953
• LogD (pH = 7.4): 2.2075157
• Log P: 2.220538
• Molar Refractivity: 81.0115 cm^3
• Polarizability: 28.811298 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -2.55
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5