2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone

C16H11ClF3N3O2S — CID 7870670

IUPAC2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1
InChIInChI=1S/C16H11ClF3N3O2S/c1-25-11-4-2-9(3-5-11)13(24)8-26-15-22-21-14-12(17)6-10(7-23(14)15)16(18,19)20/h2-7H,8H2,1H3
InChIKeyVEOMUIUOZKOVBU-UHFFFAOYSA-N
MW401.80 g/mol
LogP4.39
Rot. Bonds5

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

2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 7870670) has the molecular formula C16H11ClF3N3O2S and a molecular weight of 401.80 g/mol. Its IUPAC name is 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
PubChem CID7870670
Molecular FormulaC16H11ClF3N3O2S
Molecular Weight401.80 g/mol
Exact Mass401.02
IUPAC Name2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1
InChIInChI=1S/C16H11ClF3N3O2S/c1-25-11-4-2-9(3-5-11)13(24)8-26-15-22-21-14-12(17)6-10(7-23(14)15)16(18,19)20/h2-7H,8H2,1H3
InChIKeyVEOMUIUOZKOVBU-UHFFFAOYSA-N
XLogP4.39
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 7870670) is 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1.
What is the InChIKey of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is VEOMUIUOZKOVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2S/c1-25-11-4-2-9(3-5-11)13(24)8-26-15-22-21-14-12(17)6-10(7-23(14)15)16(18,19)20/h2-7H,8H2,1H3.
What are the key properties of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone?
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 401.80 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 7870670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).