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

C19H11Cl3F3N5O3S — CID 155685490

IUPAC2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCS(=O)(=O)c1cc(-c2cc(Cl)c(Cl)c(Cl)c2)cnc1-n1nc2ccc(C(F)(F)F)nn2c1=O
InChIInChI=1S/C19H11Cl3F3N5O3S/c1-2-34(32,33)13-7-10(9-5-11(20)16(22)12(21)6-9)8-26-17(13)30-18(31)29-15(28-30)4-3-14(27-29)19(23,24)25/h3-8H,2H2,1H3
InChIKeyRGOYVLRSNNIDIU-UHFFFAOYSA-N
MW552.75 g/mol
LogP4.71
Rot. Bonds4

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

2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 155685490) has the molecular formula C19H11Cl3F3N5O3S and a molecular weight of 552.75 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID155685490
Molecular FormulaC19H11Cl3F3N5O3S
Molecular Weight552.75 g/mol
Exact Mass550.96
IUPAC Name2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCS(=O)(=O)c1cc(-c2cc(Cl)c(Cl)c(Cl)c2)cnc1-n1nc2ccc(C(F)(F)F)nn2c1=O
InChIInChI=1S/C19H11Cl3F3N5O3S/c1-2-34(32,33)13-7-10(9-5-11(20)16(22)12(21)6-9)8-26-17(13)30-18(31)29-15(28-30)4-3-14(27-29)19(23,24)25/h3-8H,2H2,1H3
InChIKeyRGOYVLRSNNIDIU-UHFFFAOYSA-N
XLogP4.71
TPSA99.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.75
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 155685490) is 2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CCS(=O)(=O)c1cc(-c2cc(Cl)c(Cl)c(Cl)c2)cnc1-n1nc2ccc(C(F)(F)F)nn2c1=O.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is RGOYVLRSNNIDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl3F3N5O3S/c1-2-34(32,33)13-7-10(9-5-11(20)16(22)12(21)6-9)8-26-17(13)30-18(31)29-15(28-30)4-3-14(27-29)19(23,24)25/h3-8H,2H2,1H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 552.75 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(3,4,5-trichlorophenyl)-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 155685490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).