8-(5-methoxy-3-pyridinyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C25H19F3N6O2 — CID 59716792

IUPAC8-(5-methoxy-3-pyridinyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCOc1cncc(-c2c(-c3ccc(C)cc3)cnn3c(=O)n(Cc4ccc(C(F)(F)F)nc4)nc23)c1
InChIInChI=1S/C25H19F3N6O2/c1-15-3-6-17(7-4-15)20-13-31-34-23(22(20)18-9-19(36-2)12-29-11-18)32-33(24(34)35)14-16-5-8-21(30-10-16)25(26,27)28/h3-13H,14H2,1-2H3
InChIKeyDUGJANLWUKMMII-UHFFFAOYSA-N
MW492.46 g/mol
LogP4.40
Rot. Bonds5

About 8-(5-methoxy-3-pyridinyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

8-(5-methoxy-3-pyridinyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 59716792) has the molecular formula C25H19F3N6O2 and a molecular weight of 492.46 g/mol. Its IUPAC name is 8-(5-methoxy-3-pyridinyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name8-(5-methoxy-3-pyridinyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID59716792
Molecular FormulaC25H19F3N6O2
Molecular Weight492.46 g/mol
Exact Mass492.15
IUPAC Name8-(5-methoxy-3-pyridinyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCOc1cncc(-c2c(-c3ccc(C)cc3)cnn3c(=O)n(Cc4ccc(C(F)(F)F)nc4)nc23)c1
InChIInChI=1S/C25H19F3N6O2/c1-15-3-6-17(7-4-15)20-13-31-34-23(22(20)18-9-19(36-2)12-29-11-18)32-33(24(34)35)14-16-5-8-21(30-10-16)25(26,27)28/h3-13H,14H2,1-2H3
InChIKeyDUGJANLWUKMMII-UHFFFAOYSA-N
XLogP4.40
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(5-methoxy-3-pyridinyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 8-(5-methoxy-3-pyridinyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 59716792) is 8-(5-methoxy-3-pyridinyl)-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-(5-methoxy-3-pyridinyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 8-(5-methoxy-3-pyridinyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is COc1cncc(-c2c(-c3ccc(C)cc3)cnn3c(=O)n(Cc4ccc(C(F)(F)F)nc4)nc23)c1.
What is the InChIKey of 8-(5-methoxy-3-pyridinyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is DUGJANLWUKMMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O2/c1-15-3-6-17(7-4-15)20-13-31-34-23(22(20)18-9-19(36-2)12-29-11-18)32-33(24(34)35)14-16-5-8-21(30-10-16)25(26,27)28/h3-13H,14H2,1-2H3.
What are the key properties of 8-(5-methoxy-3-pyridinyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
8-(5-methoxy-3-pyridinyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 492.46 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-methoxy-3-pyridinyl)-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 59716792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).