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

C16H16F3N5O3S — CID 155685532

IUPAC2-[5-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(N(C)C)cnc1-n1nc2cc(C(F)(F)F)ccn2c1=O
InChIInChI=1S/C16H16F3N5O3S/c1-4-28(26,27)12-8-11(22(2)3)9-20-14(12)24-15(25)23-6-5-10(16(17,18)19)7-13(23)21-24/h5-9H,4H2,1-3H3
InChIKeyAORBVEZPCTTZTA-UHFFFAOYSA-N
MW415.40 g/mol
LogP1.76
Rot. Bonds4

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

2-[5-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685532) has the molecular formula C16H16F3N5O3S and a molecular weight of 415.40 g/mol. Its IUPAC name is 2-[5-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[5-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685532
Molecular FormulaC16H16F3N5O3S
Molecular Weight415.40 g/mol
Exact Mass415.09
IUPAC Name2-[5-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(N(C)C)cnc1-n1nc2cc(C(F)(F)F)ccn2c1=O
InChIInChI=1S/C16H16F3N5O3S/c1-4-28(26,27)12-8-11(22(2)3)9-20-14(12)24-15(25)23-6-5-10(16(17,18)19)7-13(23)21-24/h5-9H,4H2,1-3H3
InChIKeyAORBVEZPCTTZTA-UHFFFAOYSA-N
XLogP1.76
TPSA89.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[5-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Related Compounds

2-(3-Ethylsulfonylpyridin-2-yl)-3-methyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-one
CID 131964098
2-(5-Ethenyl-3-ethylsulfonylpyridin-2-yl)-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazine
CID 137301794
N-[5-ethylsulfonyl-6-[7-methyl-3-(trifluoromethyl)-1,7a-dihydroimidazo[4,5-c]pyridazin-6-yl]-3-pyridinyl]acetamide
CID 142621017
ethane;3-ethylsulfanyl-N-(methylideneamino)-N-[(E)-[6-(trifluoromethyl)-4H-pyridin-3-ylidene]methyl]pyridin-2-amine;propane
CID 145011892
2-(3-Ethylsulfonyl-5-pyrazol-1-yl-2-pyridinyl)-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one
CID 150298629
2-[3-Ethylsulfonyl-5-(triazol-2-yl)-2-pyridinyl]-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one
CID 151996290
2-[3-Ethylsulfonyl-5-(4-fluorophenyl)pyridin-2-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685447
2-(6-Chloro-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685449
2-(3-Ethylsulfonyl-1-oxidopyridin-1-ium-2-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685450
tert-butyl N-[5-ethylsulfonyl-6-[3-oxo-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]-3-pyridinyl]-N-methylcarbamate
CID 155685452
2-[3-Ethylsulfonyl-5-(trifluoromethyl)pyridin-2-yl]-7-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685456
2-(3-Ethylsulfonyl-5-phenylpyridin-2-yl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685458

Frequently Asked Questions

What is the IUPAC name of 2-[5-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[5-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685532) is 2-[5-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[5-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[5-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(N(C)C)cnc1-n1nc2cc(C(F)(F)F)ccn2c1=O.
What is the InChIKey of 2-[5-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is AORBVEZPCTTZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O3S/c1-4-28(26,27)12-8-11(22(2)3)9-20-14(12)24-15(25)23-6-5-10(16(17,18)19)7-13(23)21-24/h5-9H,4H2,1-3H3.
What are the key properties of 2-[5-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[5-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 415.40 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dimethylamino)-3-ethylsulfonyl-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).