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

C27H19Cl2N7O2 — CID 11353280

IUPAC7,8-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
SMILESCn1c(=O)c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c2nn(Cc3ccc(-n4cncn4)cc3)c(=O)n21
InChIInChI=1S/C27H19Cl2N7O2/c1-33-26(37)24(19-6-10-21(29)11-7-19)23(18-4-8-20(28)9-5-18)25-32-34(27(38)36(25)33)14-17-2-12-22(13-3-17)35-16-30-15-31-35/h2-13,15-16H,14H2,1H3
InChIKeyVLCOMKJSGFOUFN-UHFFFAOYSA-N
MW544.40 g/mol
LogP4.46
Rot. Bonds5

About 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

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 (PubChem CID 11353280) has the molecular formula C27H19Cl2N7O2 and a molecular weight of 544.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,8-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
PubChem CID11353280
Molecular FormulaC27H19Cl2N7O2
Molecular Weight544.40 g/mol
Exact Mass543.10
IUPAC Name7,8-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
SMILESCn1c(=O)c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c2nn(Cc3ccc(-n4cncn4)cc3)c(=O)n21
InChIInChI=1S/C27H19Cl2N7O2/c1-33-26(37)24(19-6-10-21(29)11-7-19)23(18-4-8-20(28)9-5-18)25-32-34(27(38)36(25)33)14-17-2-12-22(13-3-17)35-16-30-15-31-35/h2-13,15-16H,14H2,1H3
InChIKeyVLCOMKJSGFOUFN-UHFFFAOYSA-N
XLogP4.46
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 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-(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
7,8-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
7,8-bis(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716793
7,8-bis(4-chlorophenyl)-2-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11990330
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
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)-8-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11988751
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c2nn(Cc3ccc(-n4cncn4)cc3)c(=O)n21.
What is the InChIKey of 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?
The InChIKey is VLCOMKJSGFOUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2N7O2/c1-33-26(37)24(19-6-10-21(29)11-7-19)23(18-4-8-20(28)9-5-18)25-32-34(27(38)36(25)33)14-17-2-12-22(13-3-17)35-16-30-15-31-35/h2-13,15-16H,14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 544.40 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11353280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).