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

• ChemBase ID: 591765
• Molecular Formular: C14H15N5OS2
• Molecular Mass: 333.4318
• Monoisotopic Mass: 333.07180213
• SMILES: n1nn(cc1c1cc(O)ccc1)CCCSc1sc(nn1)C
• Canonical SMILES: Oc1cccc(c1)c1nnn(c1)CCCSc1nnc(s1)C
• InChI: InChI=1S/C14H15N5OS2/c1-10-15-17-14(22-10)21-7-3-6-19-9-13(16-18-19)11-4-2-5-12(20)8-11/h2,4-5,8-9,20H,3,6-7H2,1H3
• InChIKey: KWGKHABZZDTVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.518007
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7181761
• LogD (pH = 7.4): 2.7149446
• Log P: 2.718221
• Molar Refractivity: 101.0712 cm^3
• Polarizability: 34.61777 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -3.03
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6