2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

C11H7ClF6N4OS — CID 3568693

IUPAC2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)NCC(F)(F)F
InChIInChI=1S/C11H7ClF6N4OS/c12-6-1-5(11(16,17)18)2-22-8(6)20-21-9(22)24-3-7(23)19-4-10(13,14)15/h1-2H,3-4H2,(H,19,23)
InChIKeyJXFIMJLOZYJGET-UHFFFAOYSA-N
MW392.71 g/mol
LogP3.17
Rot. Bonds4

About 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide

2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 3568693) has the molecular formula C11H7ClF6N4OS and a molecular weight of 392.71 g/mol. Its IUPAC name is 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID3568693
Molecular FormulaC11H7ClF6N4OS
Molecular Weight392.71 g/mol
Exact Mass391.99
IUPAC Name2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)NCC(F)(F)F
InChIInChI=1S/C11H7ClF6N4OS/c12-6-1-5(11(16,17)18)2-22-8(6)20-21-9(22)24-3-7(23)19-4-10(13,14)15/h1-2H,3-4H2,(H,19,23)
InChIKeyJXFIMJLOZYJGET-UHFFFAOYSA-N
XLogP3.17
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.71
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 3568693) is 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)NCC(F)(F)F.
What is the InChIKey of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is JXFIMJLOZYJGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF6N4OS/c12-6-1-5(11(16,17)18)2-22-8(6)20-21-9(22)24-3-7(23)19-4-10(13,14)15/h1-2H,3-4H2,(H,19,23).
What are the key properties of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 392.71 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 3568693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).