7-(4-chlorophenyl)-2-(2-hydroxyethyl)-8-(2-methoxypyrimidin-5-yl)-5-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione

C26H23ClN6O4 — CID 11191593

IUPAC7-(4-chlorophenyl)-2-(2-hydroxyethyl)-8-(2-methoxypyrimidin-5-yl)-5-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione
SMILESCOc1ncc(-c2c(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(C)cc3)n3c(=O)n(CCO)nc23)cn1
InChIInChI=1S/C26H23ClN6O4/c1-16-3-5-17(6-4-16)15-32-24(35)22(18-7-9-20(27)10-8-18)21(19-13-28-25(37-2)29-14-19)23-30-31(11-12-34)26(36)33(23)32/h3-10,13-14,34H,11-12,15H2,1-2H3
InChIKeyOOWFFPRFXUEFGM-UHFFFAOYSA-N
MW518.96 g/mol
LogP2.79
Rot. Bonds7

About 7-(4-chlorophenyl)-2-(2-hydroxyethyl)-8-(2-methoxypyrimidin-5-yl)-5-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione

7-(4-chlorophenyl)-2-(2-hydroxyethyl)-8-(2-methoxypyrimidin-5-yl)-5-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione (PubChem CID 11191593) has the molecular formula C26H23ClN6O4 and a molecular weight of 518.96 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-(2-hydroxyethyl)-8-(2-methoxypyrimidin-5-yl)-5-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2-(2-hydroxyethyl)-8-(2-methoxypyrimidin-5-yl)-5-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione
PubChem CID11191593
Molecular FormulaC26H23ClN6O4
Molecular Weight518.96 g/mol
Exact Mass518.15
IUPAC Name7-(4-chlorophenyl)-2-(2-hydroxyethyl)-8-(2-methoxypyrimidin-5-yl)-5-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione
SMILESCOc1ncc(-c2c(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(C)cc3)n3c(=O)n(CCO)nc23)cn1
InChIInChI=1S/C26H23ClN6O4/c1-16-3-5-17(6-4-16)15-32-24(35)22(18-7-9-20(27)10-8-18)21(19-13-28-25(37-2)29-14-19)23-30-31(11-12-34)26(36)33(23)32/h3-10,13-14,34H,11-12,15H2,1-2H3
InChIKeyOOWFFPRFXUEFGM-UHFFFAOYSA-N
XLogP2.79
TPSA116.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.96
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

7,8-bis(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716793
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
7,8-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
7,8-bis(4-chlorophenyl)-12-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9,11-tetraen-3-one
CID 11410513
7,8-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11988882
5-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7422939
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
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-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11990330
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)-6-methoxy-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 72792900
1,3-dibenzyl-5-(4-chlorophenyl)-6-(4-methylphenyl)pyrimidine-2,4-dione
CID 160895191

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2-(2-hydroxyethyl)-8-(2-methoxypyrimidin-5-yl)-5-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione?
The IUPAC name of 7-(4-chlorophenyl)-2-(2-hydroxyethyl)-8-(2-methoxypyrimidin-5-yl)-5-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione (CID 11191593) is 7-(4-chlorophenyl)-2-(2-hydroxyethyl)-8-(2-methoxypyrimidin-5-yl)-5-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione.
What is the SMILES notation for 7-(4-chlorophenyl)-2-(2-hydroxyethyl)-8-(2-methoxypyrimidin-5-yl)-5-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione?
The canonical SMILES for 7-(4-chlorophenyl)-2-(2-hydroxyethyl)-8-(2-methoxypyrimidin-5-yl)-5-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione is COc1ncc(-c2c(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(C)cc3)n3c(=O)n(CCO)nc23)cn1.
What is the InChIKey of 7-(4-chlorophenyl)-2-(2-hydroxyethyl)-8-(2-methoxypyrimidin-5-yl)-5-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione?
The InChIKey is OOWFFPRFXUEFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O4/c1-16-3-5-17(6-4-16)15-32-24(35)22(18-7-9-20(27)10-8-18)21(19-13-28-25(37-2)29-14-19)23-30-31(11-12-34)26(36)33(23)32/h3-10,13-14,34H,11-12,15H2,1-2H3.
What are the key properties of 7-(4-chlorophenyl)-2-(2-hydroxyethyl)-8-(2-methoxypyrimidin-5-yl)-5-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione?
7-(4-chlorophenyl)-2-(2-hydroxyethyl)-8-(2-methoxypyrimidin-5-yl)-5-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione has a molecular weight of 518.96 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-2-(2-hydroxyethyl)-8-(2-methoxypyrimidin-5-yl)-5-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione is sourced from PubChem (CID 11191593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).