7-(4-chlorophenyl)-5-methyl-8-(1,3-thiazol-2-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione

C22H14ClF3N6O2S — CID 70842134

IUPAC7-(4-chlorophenyl)-5-methyl-8-(1,3-thiazol-2-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione
SMILESCn1c(=O)c(-c2ccc(Cl)cc2)c(-c2nccs2)c2nn(Cc3ccc(C(F)(F)F)nc3)c(=O)n21
InChIInChI=1S/C22H14ClF3N6O2S/c1-30-20(33)16(13-3-5-14(23)6-4-13)17(19-27-8-9-35-19)18-29-31(21(34)32(18)30)11-12-2-7-15(28-10-12)22(24,25)26/h2-10H,11H2,1H3
InChIKeyCEHDQGUUNPFVSW-UHFFFAOYSA-N
MW518.91 g/mol
LogP4.10
Rot. Bonds4

About 7-(4-chlorophenyl)-5-methyl-8-(1,3-thiazol-2-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione

7-(4-chlorophenyl)-5-methyl-8-(1,3-thiazol-2-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione (PubChem CID 70842134) has the molecular formula C22H14ClF3N6O2S and a molecular weight of 518.91 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5-methyl-8-(1,3-thiazol-2-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione.

Molecular Properties

Compound Name7-(4-chlorophenyl)-5-methyl-8-(1,3-thiazol-2-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione
PubChem CID70842134
Molecular FormulaC22H14ClF3N6O2S
Molecular Weight518.91 g/mol
Exact Mass518.05
IUPAC Name7-(4-chlorophenyl)-5-methyl-8-(1,3-thiazol-2-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione
SMILESCn1c(=O)c(-c2ccc(Cl)cc2)c(-c2nccs2)c2nn(Cc3ccc(C(F)(F)F)nc3)c(=O)n21
InChIInChI=1S/C22H14ClF3N6O2S/c1-30-20(33)16(13-3-5-14(23)6-4-13)17(19-27-8-9-35-19)18-29-31(21(34)32(18)30)11-12-2-7-15(28-10-12)22(24,25)26/h2-10H,11H2,1H3
InChIKeyCEHDQGUUNPFVSW-UHFFFAOYSA-N
XLogP4.10
TPSA87.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.91
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-(4-chlorophenyl)-5-methyl-8-(1,3-thiazol-2-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione with MolForge

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Related Compounds

7-(4-chlorophenyl)-5-methyl-8-(1-oxidopyridin-1-ium-4-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione
CID 71197880
7-chloro-8-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 69064913
7-(4-chlorophenyl)-6-methoxy-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 72792900
7-(4-chlorophenyl)-8-pyrimidin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 71099511
7,8-bis(4-chlorophenyl)-5-methyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione
CID 11353280
7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 58772839
7-(4-chlorophenyl)-8-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 73218668
7-(4-chlorophenyl)-5-methoxy-8-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 15953706
8-(5-chloro-6-methoxy-3-pyridinyl)-7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 71099076
8-[4-(aminomethyl)phenyl]-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716657
(2S)-2-[4-[7-(4-chlorophenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]phenyl]-2-hydroxyacetonitrile
CID 87676185
7-(4-chlorophenyl)-2-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-8-[4-(hydroxymethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 59834834

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5-methyl-8-(1,3-thiazol-2-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione?
The IUPAC name of 7-(4-chlorophenyl)-5-methyl-8-(1,3-thiazol-2-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione (CID 70842134) is 7-(4-chlorophenyl)-5-methyl-8-(1,3-thiazol-2-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione.
What is the SMILES notation for 7-(4-chlorophenyl)-5-methyl-8-(1,3-thiazol-2-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione?
The canonical SMILES for 7-(4-chlorophenyl)-5-methyl-8-(1,3-thiazol-2-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione is Cn1c(=O)c(-c2ccc(Cl)cc2)c(-c2nccs2)c2nn(Cc3ccc(C(F)(F)F)nc3)c(=O)n21.
What is the InChIKey of 7-(4-chlorophenyl)-5-methyl-8-(1,3-thiazol-2-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione?
The InChIKey is CEHDQGUUNPFVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N6O2S/c1-30-20(33)16(13-3-5-14(23)6-4-13)17(19-27-8-9-35-19)18-29-31(21(34)32(18)30)11-12-2-7-15(28-10-12)22(24,25)26/h2-10H,11H2,1H3.
What are the key properties of 7-(4-chlorophenyl)-5-methyl-8-(1,3-thiazol-2-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione?
7-(4-chlorophenyl)-5-methyl-8-(1,3-thiazol-2-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione has a molecular weight of 518.91 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-5-methyl-8-(1,3-thiazol-2-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione is sourced from PubChem (CID 70842134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).