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

C15H14F3N5O3S — CID 155685470

IUPAC2-[3-ethylsulfonyl-5-(methylamino)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(NC)cnc1-n1nc2cc(C(F)(F)F)ccn2c1=O
InChIInChI=1S/C15H14F3N5O3S/c1-3-27(25,26)11-7-10(19-2)8-20-13(11)23-14(24)22-5-4-9(15(16,17)18)6-12(22)21-23/h4-8,19H,3H2,1-2H3
InChIKeySTEHLZAXKZGTOU-UHFFFAOYSA-N
MW401.37 g/mol
LogP1.73
Rot. Bonds4

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

2-[3-ethylsulfonyl-5-(methylamino)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685470) has the molecular formula C15H14F3N5O3S and a molecular weight of 401.37 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(methylamino)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(methylamino)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685470
Molecular FormulaC15H14F3N5O3S
Molecular Weight401.37 g/mol
Exact Mass401.08
IUPAC Name2-[3-ethylsulfonyl-5-(methylamino)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(NC)cnc1-n1nc2cc(C(F)(F)F)ccn2c1=O
InChIInChI=1S/C15H14F3N5O3S/c1-3-27(25,26)11-7-10(19-2)8-20-13(11)23-14(24)22-5-4-9(15(16,17)18)6-12(22)21-23/h4-8,19H,3H2,1-2H3
InChIKeySTEHLZAXKZGTOU-UHFFFAOYSA-N
XLogP1.73
TPSA98.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(methylamino)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-ethylsulfonyl-5-(methylamino)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685470) is 2-[3-ethylsulfonyl-5-(methylamino)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(methylamino)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(methylamino)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(NC)cnc1-n1nc2cc(C(F)(F)F)ccn2c1=O.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(methylamino)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is STEHLZAXKZGTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O3S/c1-3-27(25,26)11-7-10(19-2)8-20-13(11)23-14(24)22-5-4-9(15(16,17)18)6-12(22)21-23/h4-8,19H,3H2,1-2H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(methylamino)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-ethylsulfonyl-5-(methylamino)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 401.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(methylamino)-2-pyridinyl]-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).