2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-4-ylprop-2-enenitrile

C20H18N6O — CID 3651506

IUPAC2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-4-ylprop-2-enenitrile
SMILESN#CC(=Cc1ccncc1)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C20H18N6O/c21-15-17(14-16-6-8-22-9-7-16)19-23-24-20(25-10-12-27-13-11-25)26(19)18-4-2-1-3-5-18/h1-9,14H,10-13H2
InChIKeyQEOCLQJILUZSRC-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.56
Rot. Bonds4

About 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-4-ylprop-2-enenitrile

2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-4-ylprop-2-enenitrile (PubChem CID 3651506) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-4-ylprop-2-enenitrile.

Molecular Properties

Compound Name2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-4-ylprop-2-enenitrile
PubChem CID3651506
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC Name2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-4-ylprop-2-enenitrile
SMILESN#CC(=Cc1ccncc1)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C20H18N6O/c21-15-17(14-16-6-8-22-9-7-16)19-23-24-20(25-10-12-27-13-11-25)26(19)18-4-2-1-3-5-18/h1-9,14H,10-13H2
InChIKeyQEOCLQJILUZSRC-UHFFFAOYSA-N
XLogP2.56
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-4-ylprop-2-enenitrile?
The IUPAC name of 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-4-ylprop-2-enenitrile (CID 3651506) is 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-4-ylprop-2-enenitrile.
What is the SMILES notation for 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-4-ylprop-2-enenitrile?
The canonical SMILES for 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-4-ylprop-2-enenitrile is N#CC(=Cc1ccncc1)c1nnc(N2CCOCC2)n1-c1ccccc1.
What is the InChIKey of 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-4-ylprop-2-enenitrile?
The InChIKey is QEOCLQJILUZSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c21-15-17(14-16-6-8-22-9-7-16)19-23-24-20(25-10-12-27-13-11-25)26(19)18-4-2-1-3-5-18/h1-9,14H,10-13H2.
What are the key properties of 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-4-ylprop-2-enenitrile?
2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-4-ylprop-2-enenitrile has a molecular weight of 358.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-4-ylprop-2-enenitrile is sourced from PubChem (CID 3651506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).