7-(4-methylphenyl)-2-[[4-(1,2-oxazol-5-yl)phenyl]methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C27H20N6O2 — CID 59716730

IUPAC7-(4-methylphenyl)-2-[[4-(1,2-oxazol-5-yl)phenyl]methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCc1ccc(-c2cnn3c(=O)n(Cc4ccc(-c5ccno5)cc4)nc3c2-c2ccncc2)cc1
InChIInChI=1S/C27H20N6O2/c1-18-2-6-20(7-3-18)23-16-29-33-26(25(23)22-10-13-28-14-11-22)31-32(27(33)34)17-19-4-8-21(9-5-19)24-12-15-30-35-24/h2-16H,17H2,1H3
InChIKeyICKVOAGWFWJAHY-UHFFFAOYSA-N
MW460.50 g/mol
LogP4.63
Rot. Bonds5

About 7-(4-methylphenyl)-2-[[4-(1,2-oxazol-5-yl)phenyl]methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-one

7-(4-methylphenyl)-2-[[4-(1,2-oxazol-5-yl)phenyl]methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 59716730) has the molecular formula C27H20N6O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 7-(4-methylphenyl)-2-[[4-(1,2-oxazol-5-yl)phenyl]methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name7-(4-methylphenyl)-2-[[4-(1,2-oxazol-5-yl)phenyl]methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID59716730
Molecular FormulaC27H20N6O2
Molecular Weight460.50 g/mol
Exact Mass460.16
IUPAC Name7-(4-methylphenyl)-2-[[4-(1,2-oxazol-5-yl)phenyl]methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCc1ccc(-c2cnn3c(=O)n(Cc4ccc(-c5ccno5)cc4)nc3c2-c2ccncc2)cc1
InChIInChI=1S/C27H20N6O2/c1-18-2-6-20(7-3-18)23-16-29-33-26(25(23)22-10-13-28-14-11-22)31-32(27(33)34)17-19-4-8-21(9-5-19)24-12-15-30-35-24/h2-16H,17H2,1H3
InChIKeyICKVOAGWFWJAHY-UHFFFAOYSA-N
XLogP4.63
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-(4-methylphenyl)-2-[[4-(1,2-oxazol-5-yl)phenyl]methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-one 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
8-pyridin-4-yl-7-(4-pyridin-4-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716795
7-(4-chlorophenyl)-8-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11988751
7,8-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11988882
4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile
CID 11989872
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
7,8-bis(4-chlorophenyl)-2-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11990330
7-(4-chlorophenyl)-8-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716916
8-(4-chlorophenyl)-7-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716811
4-[8-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzoic acid
CID 59716887
7-(4-chlorophenyl)-2-[(2-methyl-2,3-dihydropyridin-5-yl)methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 143072191
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-(4-methylphenyl)-2-[[4-(1,2-oxazol-5-yl)phenyl]methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 7-(4-methylphenyl)-2-[[4-(1,2-oxazol-5-yl)phenyl]methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 59716730) is 7-(4-methylphenyl)-2-[[4-(1,2-oxazol-5-yl)phenyl]methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 7-(4-methylphenyl)-2-[[4-(1,2-oxazol-5-yl)phenyl]methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 7-(4-methylphenyl)-2-[[4-(1,2-oxazol-5-yl)phenyl]methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-one is Cc1ccc(-c2cnn3c(=O)n(Cc4ccc(-c5ccno5)cc4)nc3c2-c2ccncc2)cc1.
What is the InChIKey of 7-(4-methylphenyl)-2-[[4-(1,2-oxazol-5-yl)phenyl]methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is ICKVOAGWFWJAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O2/c1-18-2-6-20(7-3-18)23-16-29-33-26(25(23)22-10-13-28-14-11-22)31-32(27(33)34)17-19-4-8-21(9-5-19)24-12-15-30-35-24/h2-16H,17H2,1H3.
What are the key properties of 7-(4-methylphenyl)-2-[[4-(1,2-oxazol-5-yl)phenyl]methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
7-(4-methylphenyl)-2-[[4-(1,2-oxazol-5-yl)phenyl]methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 460.50 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-2-[[4-(1,2-oxazol-5-yl)phenyl]methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 59716730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).