2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine

C22H15F3N4O2S — CID 4963472

IUPAC2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(Sc2nnc(C3COc4ccccc4O3)n2-c2ccccc2)nc1
InChIInChI=1S/C22H15F3N4O2S/c23-22(24,25)14-10-11-19(26-12-14)32-21-28-27-20(29(21)15-6-2-1-3-7-15)18-13-30-16-8-4-5-9-17(16)31-18/h1-12,18H,13H2
InChIKeyJSCCEPPZRDHPTK-UHFFFAOYSA-N
MW456.45 g/mol
LogP5.34
Rot. Bonds4

About 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine (PubChem CID 4963472) has the molecular formula C22H15F3N4O2S and a molecular weight of 456.45 g/mol. Its IUPAC name is 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine
PubChem CID4963472
Molecular FormulaC22H15F3N4O2S
Molecular Weight456.45 g/mol
Exact Mass456.09
IUPAC Name2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccc(Sc2nnc(C3COc4ccccc4O3)n2-c2ccccc2)nc1
InChIInChI=1S/C22H15F3N4O2S/c23-22(24,25)14-10-11-19(26-12-14)32-21-28-27-20(29(21)15-6-2-1-3-7-15)18-13-30-16-8-4-5-9-17(16)31-18/h1-12,18H,13H2
InChIKeyJSCCEPPZRDHPTK-UHFFFAOYSA-N
XLogP5.34
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine (CID 4963472) is 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine is FC(F)(F)c1ccc(Sc2nnc(C3COc4ccccc4O3)n2-c2ccccc2)nc1.
What is the InChIKey of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine?
The InChIKey is JSCCEPPZRDHPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2S/c23-22(24,25)14-10-11-19(26-12-14)32-21-28-27-20(29(21)15-6-2-1-3-7-15)18-13-30-16-8-4-5-9-17(16)31-18/h1-12,18H,13H2.
What are the key properties of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine?
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine has a molecular weight of 456.45 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 4963472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).