6-oxo-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile

C18H16F3N7O — CID 138483882

IUPAC6-oxo-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile
SMILESN#Cc1c(N2CCC3=C(C2)NNN3Cc2ccccc2C(F)(F)F)cn[nH]c1=O
InChIInChI=1S/C18H16F3N7O/c19-18(20,21)13-4-2-1-3-11(13)9-28-15-5-6-27(10-14(15)24-26-28)16-8-23-25-17(29)12(16)7-22/h1-4,8,24,26H,5-6,9-10H2,(H,25,29)
InChIKeyNVGXMQXXUCJHBM-UHFFFAOYSA-N
MW403.37 g/mol
LogP1.61
Rot. Bonds3

About 6-oxo-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile

6-oxo-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile (PubChem CID 138483882) has the molecular formula C18H16F3N7O and a molecular weight of 403.37 g/mol. Its IUPAC name is 6-oxo-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile
PubChem CID138483882
Molecular FormulaC18H16F3N7O
Molecular Weight403.37 g/mol
Exact Mass403.14
IUPAC Name6-oxo-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile
SMILESN#Cc1c(N2CCC3=C(C2)NNN3Cc2ccccc2C(F)(F)F)cn[nH]c1=O
InChIInChI=1S/C18H16F3N7O/c19-18(20,21)13-4-2-1-3-11(13)9-28-15-5-6-27(10-14(15)24-26-28)16-8-23-25-17(29)12(16)7-22/h1-4,8,24,26H,5-6,9-10H2,(H,25,29)
InChIKeyNVGXMQXXUCJHBM-UHFFFAOYSA-N
XLogP1.61
TPSA100.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-oxo-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile with MolForge

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Related Compounds

6-oxo-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazine-5-carbonitrile
CID 138471823
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471524
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471528
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471709
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471710
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471962
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one
CID 138472083
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[[2-(difluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138472084
5-(5-chloro-6-oxo-1H-pyridazin-4-yl)-1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138472199
5-chloro-4-[1-[[2-(difluoromethyl)-4-fluorophenyl]methyl]-4,6,7,7a-tetrahydro-3aH-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
CID 138472258
3-[[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile
CID 138472598
3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-(trifluoromethyl)benzonitrile
CID 138483649

Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile?
The IUPAC name of 6-oxo-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile (CID 138483882) is 6-oxo-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile.
What is the SMILES notation for 6-oxo-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile?
The canonical SMILES for 6-oxo-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile is N#Cc1c(N2CCC3=C(C2)NNN3Cc2ccccc2C(F)(F)F)cn[nH]c1=O.
What is the InChIKey of 6-oxo-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile?
The InChIKey is NVGXMQXXUCJHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7O/c19-18(20,21)13-4-2-1-3-11(13)9-28-15-5-6-27(10-14(15)24-26-28)16-8-23-25-17(29)12(16)7-22/h1-4,8,24,26H,5-6,9-10H2,(H,25,29).
What are the key properties of 6-oxo-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile?
6-oxo-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile has a molecular weight of 403.37 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-[1-[[2-(trifluoromethyl)phenyl]methyl]-3,4,6,7-tetrahydro-2H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazine-5-carbonitrile is sourced from PubChem (CID 138483882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).