2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile

C20H19F3N6O — CID 166108276

IUPAC2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCn3ncnc3C2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N6O/c21-20(22,23)16-3-1-14(2-4-16)17(11-24)15-5-7-27(8-6-15)19(30)28-9-10-29-18(12-28)25-13-26-29/h1-4,13H,5-10,12H2
InChIKeyZWTGMYKTMDOWRG-UHFFFAOYSA-N
MW416.41 g/mol
LogP3.31
Rot. Bonds1

About 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile

2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 166108276) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile
PubChem CID166108276
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCn3ncnc3C2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H19F3N6O/c21-20(22,23)16-3-1-14(2-4-16)17(11-24)15-5-7-27(8-6-15)19(30)28-9-10-29-18(12-28)25-13-26-29/h1-4,13H,5-10,12H2
InChIKeyZWTGMYKTMDOWRG-UHFFFAOYSA-N
XLogP3.31
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile (CID 166108276) is 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile is N#CC(=C1CCN(C(=O)N2CCn3ncnc3C2)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is ZWTGMYKTMDOWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O/c21-20(22,23)16-3-1-14(2-4-16)17(11-24)15-5-7-27(8-6-15)19(30)28-9-10-29-18(12-28)25-13-26-29/h1-4,13H,5-10,12H2.
What are the key properties of 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile?
2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 416.41 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-[4-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 166108276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).