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

C25H18F3N5O2 — CID 59716784

IUPAC8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCc1ccc(-c2cnn3c(=O)n(Cc4ccc(C(F)(F)F)nc4)nc3c2-c2cccc(O)c2)cc1
InChIInChI=1S/C25H18F3N5O2/c1-15-5-8-17(9-6-15)20-13-30-33-23(22(20)18-3-2-4-19(34)11-18)31-32(24(33)35)14-16-7-10-21(29-12-16)25(26,27)28/h2-13,34H,14H2,1H3
InChIKeyZYAYKINPSCYBII-UHFFFAOYSA-N
MW477.45 g/mol
LogP4.70
Rot. Bonds4

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

8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 59716784) has the molecular formula C25H18F3N5O2 and a molecular weight of 477.45 g/mol. Its IUPAC name is 8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID59716784
Molecular FormulaC25H18F3N5O2
Molecular Weight477.45 g/mol
Exact Mass477.14
IUPAC Name8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCc1ccc(-c2cnn3c(=O)n(Cc4ccc(C(F)(F)F)nc4)nc3c2-c2cccc(O)c2)cc1
InChIInChI=1S/C25H18F3N5O2/c1-15-5-8-17(9-6-15)20-13-30-33-23(22(20)18-3-2-4-19(34)11-18)31-32(24(33)35)14-16-7-10-21(29-12-16)25(26,27)28/h2-13,34H,14H2,1H3
InChIKeyZYAYKINPSCYBII-UHFFFAOYSA-N
XLogP4.70
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3-hydroxyphenyl)-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-hydroxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 59716784) is 8-(3-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is Cc1ccc(-c2cnn3c(=O)n(Cc4ccc(C(F)(F)F)nc4)nc3c2-c2cccc(O)c2)cc1.
What is the InChIKey of 8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is ZYAYKINPSCYBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O2/c1-15-5-8-17(9-6-15)20-13-30-33-23(22(20)18-3-2-4-19(34)11-18)31-32(24(33)35)14-16-7-10-21(29-12-16)25(26,27)28/h2-13,34H,14H2,1H3.
What are the key properties of 8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 477.45 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-hydroxyphenyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 59716784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).