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

C20H12ClF6N5O3S — CID 155685477

IUPAC2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(C(F)(F)F)c(Cl)c2)cnc1-n1nc2ccc(C(F)(F)F)nn2c1=O
InChIInChI=1S/C20H12ClF6N5O3S/c1-2-36(34,35)14-8-11(10-3-4-12(13(21)7-10)19(22,23)24)9-28-17(14)32-18(33)31-16(30-32)6-5-15(29-31)20(25,26)27/h3-9H,2H2,1H3
InChIKeyLFEXSHDUOCVAFX-UHFFFAOYSA-N
MW551.86 g/mol
LogP4.43
Rot. Bonds4

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

2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 155685477) has the molecular formula C20H12ClF6N5O3S and a molecular weight of 551.86 g/mol. Its IUPAC name is 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID155685477
Molecular FormulaC20H12ClF6N5O3S
Molecular Weight551.86 g/mol
Exact Mass551.03
IUPAC Name2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(C(F)(F)F)c(Cl)c2)cnc1-n1nc2ccc(C(F)(F)F)nn2c1=O
InChIInChI=1S/C20H12ClF6N5O3S/c1-2-36(34,35)14-8-11(10-3-4-12(13(21)7-10)19(22,23)24)9-28-17(14)32-18(33)31-16(30-32)6-5-15(29-31)20(25,26)27/h3-9H,2H2,1H3
InChIKeyLFEXSHDUOCVAFX-UHFFFAOYSA-N
XLogP4.43
TPSA99.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.86
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 155685477) is 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-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-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CCS(=O)(=O)c1cc(-c2ccc(C(F)(F)F)c(Cl)c2)cnc1-n1nc2ccc(C(F)(F)F)nn2c1=O.
What is the InChIKey of 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is LFEXSHDUOCVAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF6N5O3S/c1-2-36(34,35)14-8-11(10-3-4-12(13(21)7-10)19(22,23)24)9-28-17(14)32-18(33)31-16(30-32)6-5-15(29-31)20(25,26)27/h3-9H,2H2,1H3.
What are the key properties of 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 551.86 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 155685477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).