2-(3-ethylsulfonyl-5-pyrazol-1-yl-2-pyridinyl)-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one

C18H13F3N6O3S — CID 150298629

IUPAC2-(3-ethylsulfonyl-5-pyrazol-1-yl-2-pyridinyl)-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one
SMILESCCS(=O)(=O)c1cc(-n2cccn2)cnc1-c1nc(=O)n2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C18H13F3N6O3S/c1-2-31(29,30)13-8-12(27-7-3-6-23-27)9-22-15(13)16-24-14-5-4-11(18(19,20)21)10-26(14)17(28)25-16/h3-10H,2H2,1H3
InChIKeyGJCZDECVCROEAW-UHFFFAOYSA-N
MW450.40 g/mol
LogP2.15
Rot. Bonds4

About 2-(3-ethylsulfonyl-5-pyrazol-1-yl-2-pyridinyl)-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one

2-(3-ethylsulfonyl-5-pyrazol-1-yl-2-pyridinyl)-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 150298629) has the molecular formula C18H13F3N6O3S and a molecular weight of 450.40 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-5-pyrazol-1-yl-2-pyridinyl)-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-5-pyrazol-1-yl-2-pyridinyl)-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID150298629
Molecular FormulaC18H13F3N6O3S
Molecular Weight450.40 g/mol
Exact Mass450.07
IUPAC Name2-(3-ethylsulfonyl-5-pyrazol-1-yl-2-pyridinyl)-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one
SMILESCCS(=O)(=O)c1cc(-n2cccn2)cnc1-c1nc(=O)n2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C18H13F3N6O3S/c1-2-31(29,30)13-8-12(27-7-3-6-23-27)9-22-15(13)16-24-14-5-4-11(18(19,20)21)10-26(14)17(28)25-16/h3-10H,2H2,1H3
InChIKeyGJCZDECVCROEAW-UHFFFAOYSA-N
XLogP2.15
TPSA112.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-5-pyrazol-1-yl-2-pyridinyl)-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-(3-ethylsulfonyl-5-pyrazol-1-yl-2-pyridinyl)-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one (CID 150298629) is 2-(3-ethylsulfonyl-5-pyrazol-1-yl-2-pyridinyl)-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-(3-ethylsulfonyl-5-pyrazol-1-yl-2-pyridinyl)-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-(3-ethylsulfonyl-5-pyrazol-1-yl-2-pyridinyl)-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one is CCS(=O)(=O)c1cc(-n2cccn2)cnc1-c1nc(=O)n2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of 2-(3-ethylsulfonyl-5-pyrazol-1-yl-2-pyridinyl)-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is GJCZDECVCROEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O3S/c1-2-31(29,30)13-8-12(27-7-3-6-23-27)9-22-15(13)16-24-14-5-4-11(18(19,20)21)10-26(14)17(28)25-16/h3-10H,2H2,1H3.
What are the key properties of 2-(3-ethylsulfonyl-5-pyrazol-1-yl-2-pyridinyl)-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one?
2-(3-ethylsulfonyl-5-pyrazol-1-yl-2-pyridinyl)-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 450.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-5-pyrazol-1-yl-2-pyridinyl)-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 150298629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).