2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C19H12Cl2F3N5O3S — CID 155685457

IUPAC2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCS(=O)(=O)c1cc(-c2cc(Cl)cc(Cl)c2)cnc1-n1nc2ccc(C(F)(F)F)nn2c1=O
InChIInChI=1S/C19H12Cl2F3N5O3S/c1-2-33(31,32)14-7-11(10-5-12(20)8-13(21)6-10)9-25-17(14)29-18(30)28-16(27-29)4-3-15(26-28)19(22,23)24/h3-9H,2H2,1H3
InChIKeyIFAFBGPUXMCKGH-UHFFFAOYSA-N
MW518.30 g/mol
LogP4.06
Rot. Bonds4

About 2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one

2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 155685457) has the molecular formula C19H12Cl2F3N5O3S and a molecular weight of 518.30 g/mol. Its IUPAC name is 2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID155685457
Molecular FormulaC19H12Cl2F3N5O3S
Molecular Weight518.30 g/mol
Exact Mass517.00
IUPAC Name2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCS(=O)(=O)c1cc(-c2cc(Cl)cc(Cl)c2)cnc1-n1nc2ccc(C(F)(F)F)nn2c1=O
InChIInChI=1S/C19H12Cl2F3N5O3S/c1-2-33(31,32)14-7-11(10-5-12(20)8-13(21)6-10)9-25-17(14)29-18(30)28-16(27-29)4-3-15(26-28)19(22,23)24/h3-9H,2H2,1H3
InChIKeyIFAFBGPUXMCKGH-UHFFFAOYSA-N
XLogP4.06
TPSA99.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.30
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 155685457) is 2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CCS(=O)(=O)c1cc(-c2cc(Cl)cc(Cl)c2)cnc1-n1nc2ccc(C(F)(F)F)nn2c1=O.
What is the InChIKey of 2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is IFAFBGPUXMCKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3N5O3S/c1-2-33(31,32)14-7-11(10-5-12(20)8-13(21)6-10)9-25-17(14)29-18(30)28-16(27-29)4-3-15(26-28)19(22,23)24/h3-9H,2H2,1H3.
What are the key properties of 2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 518.30 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dichlorophenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 155685457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).