8-(3-methoxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C26H20F3N5O2 — CID 59716511

IUPAC8-(3-methoxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCOc1cccc(-c2c(-c3ccc(C)cc3)cnn3c(=O)n(Cc4ccc(C(F)(F)F)nc4)nc23)c1
InChIInChI=1S/C26H20F3N5O2/c1-16-6-9-18(10-7-16)21-14-31-34-24(23(21)19-4-3-5-20(12-19)36-2)32-33(25(34)35)15-17-8-11-22(30-13-17)26(27,28)29/h3-14H,15H2,1-2H3
InChIKeyGAOGRTVEDUOBFR-UHFFFAOYSA-N
MW491.47 g/mol
LogP5.00
Rot. Bonds5

About 8-(3-methoxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

8-(3-methoxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 59716511) has the molecular formula C26H20F3N5O2 and a molecular weight of 491.47 g/mol. Its IUPAC name is 8-(3-methoxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name8-(3-methoxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID59716511
Molecular FormulaC26H20F3N5O2
Molecular Weight491.47 g/mol
Exact Mass491.16
IUPAC Name8-(3-methoxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCOc1cccc(-c2c(-c3ccc(C)cc3)cnn3c(=O)n(Cc4ccc(C(F)(F)F)nc4)nc23)c1
InChIInChI=1S/C26H20F3N5O2/c1-16-6-9-18(10-7-16)21-14-31-34-24(23(21)19-4-3-5-20(12-19)36-2)32-33(25(34)35)15-17-8-11-22(30-13-17)26(27,28)29/h3-14H,15H2,1-2H3
InChIKeyGAOGRTVEDUOBFR-UHFFFAOYSA-N
XLogP5.00
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 8-(3-methoxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 59716511) is 8-(3-methoxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 8-(3-methoxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 8-(3-methoxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is COc1cccc(-c2c(-c3ccc(C)cc3)cnn3c(=O)n(Cc4ccc(C(F)(F)F)nc4)nc23)c1.
What is the InChIKey of 8-(3-methoxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is GAOGRTVEDUOBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O2/c1-16-6-9-18(10-7-16)21-14-31-34-24(23(21)19-4-3-5-20(12-19)36-2)32-33(25(34)35)15-17-8-11-22(30-13-17)26(27,28)29/h3-14H,15H2,1-2H3.
What are the key properties of 8-(3-methoxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
8-(3-methoxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 491.47 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 59716511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).