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

C26H21F3N6O — CID 59716657

IUPAC8-[4-(aminomethyl)phenyl]-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-c2ccc(CN)cc2)cc1
InChIInChI=1S/C26H21F3N6O/c1-16-2-7-19(8-3-16)21-14-32-35-24(23(21)20-9-4-17(12-30)5-10-20)33-34(25(35)36)15-18-6-11-22(31-13-18)26(27,28)29/h2-11,13-14H,12,15,30H2,1H3
InChIKeyGFBDNZQCWFUTOK-UHFFFAOYSA-N
MW490.49 g/mol
LogP4.45
Rot. Bonds5

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

8-[4-(aminomethyl)phenyl]-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 59716657) has the molecular formula C26H21F3N6O and a molecular weight of 490.49 g/mol. Its IUPAC name is 8-[4-(aminomethyl)phenyl]-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name8-[4-(aminomethyl)phenyl]-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID59716657
Molecular FormulaC26H21F3N6O
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Name8-[4-(aminomethyl)phenyl]-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-c2ccc(CN)cc2)cc1
InChIInChI=1S/C26H21F3N6O/c1-16-2-7-19(8-3-16)21-14-32-35-24(23(21)20-9-4-17(12-30)5-10-20)33-34(25(35)36)15-18-6-11-22(31-13-18)26(27,28)29/h2-11,13-14H,12,15,30H2,1H3
InChIKeyGFBDNZQCWFUTOK-UHFFFAOYSA-N
XLogP4.45
TPSA91.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[4-(aminomethyl)phenyl]-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one with MolForge

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Related Compounds

N-[[3-[7-(4-methylphenyl)-3-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]phenyl]methyl]methanesulfonamide
CID 59716696
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
8-(5-chloro-6-methoxy-3-pyridinyl)-7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 71099076
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
7,8-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11988882
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)-8-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716916
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
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
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
7,8-bis(4-chlorophenyl)-2-[(4-phenylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11990330

Frequently Asked Questions

What is the IUPAC name of 8-[4-(aminomethyl)phenyl]-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 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) is 8-[4-(aminomethyl)phenyl]-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-[4-(aminomethyl)phenyl]-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 8-[4-(aminomethyl)phenyl]-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-c2ccc(CN)cc2)cc1.
What is the InChIKey of 8-[4-(aminomethyl)phenyl]-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is GFBDNZQCWFUTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O/c1-16-2-7-19(8-3-16)21-14-32-35-24(23(21)20-9-4-17(12-30)5-10-20)33-34(25(35)36)15-18-6-11-22(31-13-18)26(27,28)29/h2-11,13-14H,12,15,30H2,1H3.
What are the key properties of 8-[4-(aminomethyl)phenyl]-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
8-[4-(aminomethyl)phenyl]-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 490.49 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(aminomethyl)phenyl]-7-(4-methylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 59716657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).