1-[2,4-bis(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone

C16H11F4N3O3S — CID 2998469

IUPAC1-[2,4-bis(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2ccccn12)c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C16H11F4N3O3S/c17-14(18)25-9-4-5-10(12(7-9)26-15(19)20)11(24)8-27-16-22-21-13-3-1-2-6-23(13)16/h1-7,14-15H,8H2
InChIKeyWXXPUOPHPJXYTC-UHFFFAOYSA-N
MW401.34 g/mol
LogP3.91
Rot. Bonds8

About 1-[2,4-bis(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone

1-[2,4-bis(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone (PubChem CID 2998469) has the molecular formula C16H11F4N3O3S and a molecular weight of 401.34 g/mol. Its IUPAC name is 1-[2,4-bis(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[2,4-bis(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
PubChem CID2998469
Molecular FormulaC16H11F4N3O3S
Molecular Weight401.34 g/mol
Exact Mass401.05
IUPAC Name1-[2,4-bis(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2ccccn12)c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C16H11F4N3O3S/c17-14(18)25-9-4-5-10(12(7-9)26-15(19)20)11(24)8-27-16-22-21-13-3-1-2-6-23(13)16/h1-7,14-15H,8H2
InChIKeyWXXPUOPHPJXYTC-UHFFFAOYSA-N
XLogP3.91
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2,4-bis(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The IUPAC name of 1-[2,4-bis(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone (CID 2998469) is 1-[2,4-bis(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[2,4-bis(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-[2,4-bis(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is O=C(CSc1nnc2ccccn12)c1ccc(OC(F)F)cc1OC(F)F.
What is the InChIKey of 1-[2,4-bis(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The InChIKey is WXXPUOPHPJXYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3O3S/c17-14(18)25-9-4-5-10(12(7-9)26-15(19)20)11(24)8-27-16-22-21-13-3-1-2-6-23(13)16/h1-7,14-15H,8H2.
What are the key properties of 1-[2,4-bis(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
1-[2,4-bis(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone has a molecular weight of 401.34 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is sourced from PubChem (CID 2998469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).