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

C14H10BrF3N4O3S — CID 155685636

IUPAC2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(Br)cnc1-n1nc2cc(C(F)(F)F)ccn2c1=O
InChIInChI=1S/C14H10BrF3N4O3S/c1-2-26(24,25)10-6-9(15)7-19-12(10)22-13(23)21-4-3-8(14(16,17)18)5-11(21)20-22/h3-7H,2H2,1H3
InChIKeyJPJQSEBTYPLAJB-UHFFFAOYSA-N
MW451.22 g/mol
LogP2.46
Rot. Bonds3

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

2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685636) has the molecular formula C14H10BrF3N4O3S and a molecular weight of 451.22 g/mol. Its IUPAC name is 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685636
Molecular FormulaC14H10BrF3N4O3S
Molecular Weight451.22 g/mol
Exact Mass449.96
IUPAC Name2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(Br)cnc1-n1nc2cc(C(F)(F)F)ccn2c1=O
InChIInChI=1S/C14H10BrF3N4O3S/c1-2-26(24,25)10-6-9(15)7-19-12(10)22-13(23)21-4-3-8(14(16,17)18)5-11(21)20-22/h3-7H,2H2,1H3
InChIKeyJPJQSEBTYPLAJB-UHFFFAOYSA-N
XLogP2.46
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.22
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685460
N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]cyclopropanecarboxamide
CID 155685612
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 155685582
2-[5-[2-chloro-5-(trifluoromethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685559
ethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate
CID 155685797
2-(3-ethylsulfonyl-5-thiophen-2-yl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685754
2-[5-(3,5-dichloroanilino)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685598
2-[5-(4-chloro-3-ethylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685630
2-[3-ethylsulfonyl-5-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685446
2-[5-(2,3-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685697
2-[5-[4-(difluoromethoxy)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685594
2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685651

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685636) is 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(Br)cnc1-n1nc2cc(C(F)(F)F)ccn2c1=O.
What is the InChIKey of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is JPJQSEBTYPLAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3N4O3S/c1-2-26(24,25)10-6-9(15)7-19-12(10)22-13(23)21-4-3-8(14(16,17)18)5-11(21)20-22/h3-7H,2H2,1H3.
What are the key properties of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 451.22 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).