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

C17H12F3N7O3S — CID 151996290

IUPAC2-[3-ethylsulfonyl-5-(triazol-2-yl)-2-pyridinyl]-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one
SMILESCCS(=O)(=O)c1cc(-n2nccn2)cnc1-c1nc(=O)n2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C17H12F3N7O3S/c1-2-31(29,30)12-7-11(27-22-5-6-23-27)8-21-14(12)15-24-13-4-3-10(17(18,19)20)9-26(13)16(28)25-15/h3-9H,2H2,1H3
InChIKeyUFSWDSZDHIEYBH-UHFFFAOYSA-N
MW451.39 g/mol
LogP1.54
Rot. Bonds4

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

2-[3-ethylsulfonyl-5-(triazol-2-yl)-2-pyridinyl]-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 151996290) has the molecular formula C17H12F3N7O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(triazol-2-yl)-2-pyridinyl]-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(triazol-2-yl)-2-pyridinyl]-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID151996290
Molecular FormulaC17H12F3N7O3S
Molecular Weight451.39 g/mol
Exact Mass451.07
IUPAC Name2-[3-ethylsulfonyl-5-(triazol-2-yl)-2-pyridinyl]-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one
SMILESCCS(=O)(=O)c1cc(-n2nccn2)cnc1-c1nc(=O)n2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C17H12F3N7O3S/c1-2-31(29,30)12-7-11(27-22-5-6-23-27)8-21-14(12)15-24-13-4-3-10(17(18,19)20)9-26(13)16(28)25-15/h3-9H,2H2,1H3
InChIKeyUFSWDSZDHIEYBH-UHFFFAOYSA-N
XLogP1.54
TPSA125.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(triazol-2-yl)-2-pyridinyl]-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[3-ethylsulfonyl-5-(triazol-2-yl)-2-pyridinyl]-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one (CID 151996290) is 2-[3-ethylsulfonyl-5-(triazol-2-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-(triazol-2-yl)-2-pyridinyl]-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(triazol-2-yl)-2-pyridinyl]-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one is CCS(=O)(=O)c1cc(-n2nccn2)cnc1-c1nc(=O)n2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(triazol-2-yl)-2-pyridinyl]-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is UFSWDSZDHIEYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N7O3S/c1-2-31(29,30)12-7-11(27-22-5-6-23-27)8-21-14(12)15-24-13-4-3-10(17(18,19)20)9-26(13)16(28)25-15/h3-9H,2H2,1H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(triazol-2-yl)-2-pyridinyl]-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one?
2-[3-ethylsulfonyl-5-(triazol-2-yl)-2-pyridinyl]-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 451.39 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(triazol-2-yl)-2-pyridinyl]-7-(trifluoromethyl)pyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 151996290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).