8-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;methane

C23H22Cl3N3O — CID 161107516

IUPAC8-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;methane
SMILESC.CC(C)Cn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)ccn2c1=O
InChIInChI=1S/C22H18Cl3N3O.CH4/c1-13(2)12-28-22(29)27-10-9-18(17-8-7-16(24)11-19(17)25)20(21(27)26-28)14-3-5-15(23)6-4-14;/h3-11,13H,12H2,1-2H3;1H4
InChIKeyUJGGIGSPWVJCRL-UHFFFAOYSA-N
MW462.81 g/mol
LogP7.08
Rot. Bonds4

About 8-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;methane

8-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;methane (PubChem CID 161107516) has the molecular formula C23H22Cl3N3O and a molecular weight of 462.81 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;methane.

Molecular Properties

Compound Name8-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;methane
PubChem CID161107516
Molecular FormulaC23H22Cl3N3O
Molecular Weight462.81 g/mol
Exact Mass461.08
IUPAC Name8-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;methane
SMILESC.CC(C)Cn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)ccn2c1=O
InChIInChI=1S/C22H18Cl3N3O.CH4/c1-13(2)12-28-22(29)27-10-9-18(17-8-7-16(24)11-19(17)25)20(21(27)26-28)14-3-5-15(23)6-4-14;/h3-11,13H,12H2,1-2H3;1H4
InChIKeyUJGGIGSPWVJCRL-UHFFFAOYSA-N
XLogP7.08
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.81
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methane;7-(6-methoxy-3-pyridinyl)-8-(4-methylphenyl)-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 162226746
7-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-3-one;methane
CID 160900554
7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716788
7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-prop-2-enyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716851
7-chloro-8-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 69064913
6-(4-chlorophenyl)-4-(methylaminomethyl)-2-(2-methylpropyl)pyridazin-3-one
CID 82447368
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
5-(2,4-dichlorophenyl)-3-(2-methylpropyl)imidazol-4-amine
CID 62019426
(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
3-(2,4-dichlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110568464
7,8-bis(4-chlorophenyl)-2-(2-hydroxyhexyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 69198040
7,8-bis(4-chlorophenyl)-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716853

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;methane?
The IUPAC name of 8-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;methane (CID 161107516) is 8-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;methane.
What is the SMILES notation for 8-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;methane?
The canonical SMILES for 8-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;methane is C.CC(C)Cn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)ccn2c1=O.
What is the InChIKey of 8-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;methane?
The InChIKey is UJGGIGSPWVJCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3N3O.CH4/c1-13(2)12-28-22(29)27-10-9-18(17-8-7-16(24)11-19(17)25)20(21(27)26-28)14-3-5-15(23)6-4-14;/h3-11,13H,12H2,1-2H3;1H4.
What are the key properties of 8-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;methane?
8-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;methane has a molecular weight of 462.81 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-2-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one;methane is sourced from PubChem (CID 161107516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).