2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one

C16H12F6N4O4S — CID 155685456

IUPAC2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-n1nc2cc(OCC(F)(F)F)ccn2c1=O
InChIInChI=1S/C16H12F6N4O4S/c1-2-31(28,29)11-5-9(16(20,21)22)7-23-13(11)26-14(27)25-4-3-10(6-12(25)24-26)30-8-15(17,18)19/h3-7H,2,8H2,1H3
InChIKeyAZYQKOXGUHZZMI-UHFFFAOYSA-N
MW470.35 g/mol
LogP2.63
Rot. Bonds5

About 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685456) has the molecular formula C16H12F6N4O4S and a molecular weight of 470.35 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685456
Molecular FormulaC16H12F6N4O4S
Molecular Weight470.35 g/mol
Exact Mass470.05
IUPAC Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-n1nc2cc(OCC(F)(F)F)ccn2c1=O
InChIInChI=1S/C16H12F6N4O4S/c1-2-31(28,29)11-5-9(16(20,21)22)7-23-13(11)26-14(27)25-4-3-10(6-12(25)24-26)30-8-15(17,18)19/h3-7H,2,8H2,1H3
InChIKeyAZYQKOXGUHZZMI-UHFFFAOYSA-N
XLogP2.63
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685456) is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-n1nc2cc(OCC(F)(F)F)ccn2c1=O.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is AZYQKOXGUHZZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N4O4S/c1-2-31(28,29)11-5-9(16(20,21)22)7-23-13(11)26-14(27)25-4-3-10(6-12(25)24-26)30-8-15(17,18)19/h3-7H,2,8H2,1H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 470.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-7-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).