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

C19H19FN6O — CID 171473601

IUPAC2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCn3ncnc3C2)CC1)c1ccc(F)cc1
InChIInChI=1S/C19H19FN6O/c20-16-3-1-14(2-4-16)17(11-21)15-5-7-24(8-6-15)19(27)25-9-10-26-18(12-25)22-13-23-26/h1-4,13H,5-10,12H2
InChIKeyGNVUXJPMQHMQLW-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.43
Rot. Bonds1

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

2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile (PubChem CID 171473601) has the molecular formula C19H19FN6O and a molecular weight of 366.40 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-fluorophenyl)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-fluorophenyl)acetonitrile
PubChem CID171473601
Molecular FormulaC19H19FN6O
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC Name2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile
SMILESN#CC(=C1CCN(C(=O)N2CCn3ncnc3C2)CC1)c1ccc(F)cc1
InChIInChI=1S/C19H19FN6O/c20-16-3-1-14(2-4-16)17(11-21)15-5-7-24(8-6-15)19(27)25-9-10-26-18(12-25)22-13-23-26/h1-4,13H,5-10,12H2
InChIKeyGNVUXJPMQHMQLW-UHFFFAOYSA-N
XLogP2.43
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.43
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-fluorophenyl)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-fluorophenyl)acetonitrile (CID 171473601) is 2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)acetonitrile is N#CC(=C1CCN(C(=O)N2CCn3ncnc3C2)CC1)c1ccc(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-fluorophenyl)acetonitrile?
The InChIKey is GNVUXJPMQHMQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O/c20-16-3-1-14(2-4-16)17(11-21)15-5-7-24(8-6-15)19(27)25-9-10-26-18(12-25)22-13-23-26/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-fluorophenyl)acetonitrile?
2-[1-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl)piperidin-4-ylidene]-2-(4-fluorophenyl)acetonitrile has a molecular weight of 366.40 g/mol, XLogP of 2.43, 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-fluorophenyl)acetonitrile is sourced from PubChem (CID 171473601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).