7-(4-chloro-3-tritiophenyl)-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-2-tritio-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C23H14ClF3N6O — CID 57401466

IUPAC7-(4-chloro-3-tritiophenyl)-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-2-tritio-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILES[3H]c1cc(-c2cnn3c(=O)n(Cc4ccc(C(F)(F)F)nc4[3H])nc3c2-c2ccncc2)ccc1Cl
InChIInChI=1S/C23H14ClF3N6O/c24-17-4-2-15(3-5-17)18-12-30-33-21(20(18)16-7-9-28-10-8-16)31-32(22(33)34)13-14-1-6-19(29-11-14)23(25,26)27/h1-12H,13H2/i4T,11T
InChIKeyLOLQZUDLOOHVCH-VUCQBUQISA-N
MW486.87 g/mol
LogP4.74
Rot. Bonds4

About 7-(4-chloro-3-tritiophenyl)-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-2-tritio-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

7-(4-chloro-3-tritiophenyl)-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-2-tritio-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 57401466) has the molecular formula C23H14ClF3N6O and a molecular weight of 486.87 g/mol. Its IUPAC name is 7-(4-chloro-3-tritiophenyl)-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-2-tritio-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name7-(4-chloro-3-tritiophenyl)-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-2-tritio-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID57401466
Molecular FormulaC23H14ClF3N6O
Molecular Weight486.87 g/mol
Exact Mass486.10
IUPAC Name7-(4-chloro-3-tritiophenyl)-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-2-tritio-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILES[3H]c1cc(-c2cnn3c(=O)n(Cc4ccc(C(F)(F)F)nc4[3H])nc3c2-c2ccncc2)ccc1Cl
InChIInChI=1S/C23H14ClF3N6O/c24-17-4-2-15(3-5-17)18-12-30-33-21(20(18)16-7-9-28-10-8-16)31-32(22(33)34)13-14-1-6-19(29-11-14)23(25,26)27/h1-12H,13H2/i4T,11T
InChIKeyLOLQZUDLOOHVCH-VUCQBUQISA-N
XLogP4.74
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.87
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(4-chloro-3-tritiophenyl)-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-2-tritio-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-3-tritiophenyl)-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-2-tritio-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 7-(4-chloro-3-tritiophenyl)-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-2-tritio-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 57401466) is 7-(4-chloro-3-tritiophenyl)-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-2-tritio-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 7-(4-chloro-3-tritiophenyl)-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-2-tritio-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 7-(4-chloro-3-tritiophenyl)-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-2-tritio-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is [3H]c1cc(-c2cnn3c(=O)n(Cc4ccc(C(F)(F)F)nc4[3H])nc3c2-c2ccncc2)ccc1Cl.
What is the InChIKey of 7-(4-chloro-3-tritiophenyl)-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-2-tritio-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is LOLQZUDLOOHVCH-VUCQBUQISA-N. The full InChI is InChI=1S/C23H14ClF3N6O/c24-17-4-2-15(3-5-17)18-12-30-33-21(20(18)16-7-9-28-10-8-16)31-32(22(33)34)13-14-1-6-19(29-11-14)23(25,26)27/h1-12H,13H2/i4T,11T.
What are the key properties of 7-(4-chloro-3-tritiophenyl)-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-2-tritio-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
7-(4-chloro-3-tritiophenyl)-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-2-tritio-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 486.87 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-3-tritiophenyl)-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-2-tritio-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 57401466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).