1-methyl-6-[4-(3-oxopropyl)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile

C17H12F3N5O — CID 86673358

IUPAC1-methyl-6-[4-(3-oxopropyl)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCn1nnc2c(C#N)nc(-c3ccc(CCC=O)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C17H12F3N5O/c1-25-15-8-13(22-14(9-21)16(15)23-24-25)11-5-4-10(3-2-6-26)12(7-11)17(18,19)20/h4-8H,2-3H2,1H3
InChIKeyXREFSEUSVKVCFU-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.05
Rot. Bonds4

About 1-methyl-6-[4-(3-oxopropyl)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile

1-methyl-6-[4-(3-oxopropyl)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (PubChem CID 86673358) has the molecular formula C17H12F3N5O and a molecular weight of 359.31 g/mol. Its IUPAC name is 1-methyl-6-[4-(3-oxopropyl)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-[4-(3-oxopropyl)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
PubChem CID86673358
Molecular FormulaC17H12F3N5O
Molecular Weight359.31 g/mol
Exact Mass359.10
IUPAC Name1-methyl-6-[4-(3-oxopropyl)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
SMILESCn1nnc2c(C#N)nc(-c3ccc(CCC=O)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C17H12F3N5O/c1-25-15-8-13(22-14(9-21)16(15)23-24-25)11-5-4-10(3-2-6-26)12(7-11)17(18,19)20/h4-8H,2-3H2,1H3
InChIKeyXREFSEUSVKVCFU-UHFFFAOYSA-N
XLogP3.05
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-methyl-6-[3-methyl-4-(3-oxopropyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 89137086
1-methyl-6-[4-(pyridin-4-ylmethoxy)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 53330901
1-methyl-6-[4-[(3Z,5Z)-2-methylidenehepta-3,5-dienoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 118327155
6-[4-(3-hydroxypropyl)-3-methylphenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
CID 70958475
1-methyl-6-[3-methyl-4-[3-(methylamino)propyl]phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 70958584
1-methyl-6-[4-[2-(1-methylsulfonylpiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 53329870
6-[4-[2-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
CID 53329698
1-methyl-6-[4-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]methoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 67298894
2-[(1R,4S)-5-[2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N,N-dimethylacetamide
CID 53328239
6-[4-[3-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propoxy]-3-(trifluoromethyl)phenyl]-1-methyltriazolo[4,5-c]pyridine-4-carbonitrile
CID 67294151
1-methyl-6-[4-[2-(1-pyridin-2-ylpyrrolidin-3-yl)ethoxy]-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile
CID 67294299
2-[4-(4-cyano-1-methyltriazolo[4,5-c]pyridin-6-yl)-2-methylphenoxy]ethyl methanesulfonate
CID 89137077

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[4-(3-oxopropyl)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 1-methyl-6-[4-(3-oxopropyl)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile (CID 86673358) is 1-methyl-6-[4-(3-oxopropyl)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-methyl-6-[4-(3-oxopropyl)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-methyl-6-[4-(3-oxopropyl)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is Cn1nnc2c(C#N)nc(-c3ccc(CCC=O)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 1-methyl-6-[4-(3-oxopropyl)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is XREFSEUSVKVCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O/c1-25-15-8-13(22-14(9-21)16(15)23-24-25)11-5-4-10(3-2-6-26)12(7-11)17(18,19)20/h4-8H,2-3H2,1H3.
What are the key properties of 1-methyl-6-[4-(3-oxopropyl)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile?
1-methyl-6-[4-(3-oxopropyl)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 359.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[4-(3-oxopropyl)-3-(trifluoromethyl)phenyl]triazolo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 86673358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).