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

C20H18N6O — CID 4264934

IUPAC2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1ccccn1)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C20H18N6O/c21-15-16(14-17-6-4-5-9-22-17)19-23-24-20(25-10-12-27-13-11-25)26(19)18-7-2-1-3-8-18/h1-9,14H,10-13H2
InChIKeySLUGPEOHOCCGIR-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-2-ylprop-2-enenitrile

2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-2-ylprop-2-enenitrile (PubChem CID 4264934) 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-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-2-ylprop-2-enenitrile
PubChem CID4264934
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-2-ylprop-2-enenitrile
SMILESN#CC(=Cc1ccccn1)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C20H18N6O/c21-15-16(14-17-6-4-5-9-22-17)19-23-24-20(25-10-12-27-13-11-25)26(19)18-7-2-1-3-8-18/h1-9,14H,10-13H2
InChIKeySLUGPEOHOCCGIR-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'}

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

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Related Compounds

(Z)-3-[4-[(E)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)ethenyl]phenyl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 99708009
2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 3651506
(Z)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-(3,4,5-trifluorophenyl)prop-2-enenitrile
CID 86886508
3-(4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 5052223
3-(2-methyl-1H-indol-3-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 4688071
3-(3-bromo-4-methoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 74646362
(E)-3-(2,4-dimethoxyphenyl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 6042744
3-(7-methoxy-1-benzofuran-2-yl)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 76862677
(Z)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 44601712
3-hydroxy-4-[(4-methoxyphenyl)methylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)pent-2-enedinitrile
CID 5044109
(2E)-2-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)acetonitrile
CID 2320516
3-(4-morpholin-4-ylphenyl)-2-phenylprop-2-enenitrile
CID 892246

Frequently Asked Questions

What is the IUPAC name of 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-2-ylprop-2-enenitrile (CID 4264934) is 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-2-ylprop-2-enenitrile is N#CC(=Cc1ccccn1)c1nnc(N2CCOCC2)n1-c1ccccc1.
What is the InChIKey of 2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-2-ylprop-2-enenitrile?
The InChIKey is SLUGPEOHOCCGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c21-15-16(14-17-6-4-5-9-22-17)19-23-24-20(25-10-12-27-13-11-25)26(19)18-7-2-1-3-8-18/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-2-ylprop-2-enenitrile?
2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-2-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-2-ylprop-2-enenitrile is sourced from PubChem (CID 4264934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).