2-[(5E)-5-[(4-methoxyphenyl)methylidene]-6-oxo-3-phenylimidazo[1,2-b][1,2,4]triazol-2-yl]acetonitrile

C20H15N5O2 — CID 164576821

IUPAC2-[(5E)-5-[(4-methoxyphenyl)methylidene]-6-oxo-3-phenylimidazo[1,2-b][1,2,4]triazol-2-yl]acetonitrile
SMILESCOc1ccc(/C=C2/N=C3N(N=C(CC#N)N3c3ccccc3)C2=O)cc1
InChIInChI=1S/C20H15N5O2/c1-27-16-9-7-14(8-10-16)13-17-19(26)25-20(22-17)24(18(23-25)11-12-21)15-5-3-2-4-6-15/h2-10,13H,11H2,1H3/b17-13+
InChIKeyKUSPSQGRSJAEFG-GHRIWEEISA-N
MW357.37 g/mol
LogP2.98
Rot. Bonds4

About 2-[(5E)-5-[(4-methoxyphenyl)methylidene]-6-oxo-3-phenylimidazo[1,2-b][1,2,4]triazol-2-yl]acetonitrile

2-[(5E)-5-[(4-methoxyphenyl)methylidene]-6-oxo-3-phenylimidazo[1,2-b][1,2,4]triazol-2-yl]acetonitrile (PubChem CID 164576821) has the molecular formula C20H15N5O2 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-[(5E)-5-[(4-methoxyphenyl)methylidene]-6-oxo-3-phenylimidazo[1,2-b][1,2,4]triazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(5E)-5-[(4-methoxyphenyl)methylidene]-6-oxo-3-phenylimidazo[1,2-b][1,2,4]triazol-2-yl]acetonitrile
PubChem CID164576821
Molecular FormulaC20H15N5O2
Molecular Weight357.37 g/mol
Exact Mass357.12
IUPAC Name2-[(5E)-5-[(4-methoxyphenyl)methylidene]-6-oxo-3-phenylimidazo[1,2-b][1,2,4]triazol-2-yl]acetonitrile
SMILESCOc1ccc(/C=C2/N=C3N(N=C(CC#N)N3c3ccccc3)C2=O)cc1
InChIInChI=1S/C20H15N5O2/c1-27-16-9-7-14(8-10-16)13-17-19(26)25-20(22-17)24(18(23-25)11-12-21)15-5-3-2-4-6-15/h2-10,13H,11H2,1H3/b17-13+
InChIKeyKUSPSQGRSJAEFG-GHRIWEEISA-N
XLogP2.98
TPSA81.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-selenomorpholin-4-ylimidazol-4-one
CID 11224062
methyl 2-[(4Z)-4-[(4-methoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanylacetate
CID 21230696
(5E)-5-[(4-methoxyphenyl)methylidene]-2-phenacylsulfanyl-3-phenylimidazol-4-one;hydrobromide
CID 22693836
methyl 4-[[2-(2-fluorophenyl)-1-(4-methoxyphenyl)-5-oxoimidazol-4-ylidene]methyl]benzoate
CID 1367677
2-[(4Z)-1-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetonitrile
CID 6055178
(5Z)-2-anilino-5-[(4-methoxyphenyl)methylidene]-3-methylimidazol-4-one
CID 13436397
(5Z)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-2-selenomorpholin-4-ylimidazol-4-one
CID 11751543
5-benzylidene-3-(4-fluorophenyl)-2-(4-methoxyphenyl)imidazol-4-one
CID 71950639
(5E)-5-[(4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2054849
CID 155758728
CID 155758728
2-[3-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]acetonitrile
CID 902162
(5E)-5-[(4-methoxyphenyl)methylidene]-3-methyl-2-[(E)-2-phenylethenyl]imidazol-4-one
CID 102212910

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(4-methoxyphenyl)methylidene]-6-oxo-3-phenylimidazo[1,2-b][1,2,4]triazol-2-yl]acetonitrile?
The IUPAC name of 2-[(5E)-5-[(4-methoxyphenyl)methylidene]-6-oxo-3-phenylimidazo[1,2-b][1,2,4]triazol-2-yl]acetonitrile (CID 164576821) is 2-[(5E)-5-[(4-methoxyphenyl)methylidene]-6-oxo-3-phenylimidazo[1,2-b][1,2,4]triazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[(5E)-5-[(4-methoxyphenyl)methylidene]-6-oxo-3-phenylimidazo[1,2-b][1,2,4]triazol-2-yl]acetonitrile?
The canonical SMILES for 2-[(5E)-5-[(4-methoxyphenyl)methylidene]-6-oxo-3-phenylimidazo[1,2-b][1,2,4]triazol-2-yl]acetonitrile is COc1ccc(/C=C2/N=C3N(N=C(CC#N)N3c3ccccc3)C2=O)cc1.
What is the InChIKey of 2-[(5E)-5-[(4-methoxyphenyl)methylidene]-6-oxo-3-phenylimidazo[1,2-b][1,2,4]triazol-2-yl]acetonitrile?
The InChIKey is KUSPSQGRSJAEFG-GHRIWEEISA-N. The full InChI is InChI=1S/C20H15N5O2/c1-27-16-9-7-14(8-10-16)13-17-19(26)25-20(22-17)24(18(23-25)11-12-21)15-5-3-2-4-6-15/h2-10,13H,11H2,1H3/b17-13+.
What are the key properties of 2-[(5E)-5-[(4-methoxyphenyl)methylidene]-6-oxo-3-phenylimidazo[1,2-b][1,2,4]triazol-2-yl]acetonitrile?
2-[(5E)-5-[(4-methoxyphenyl)methylidene]-6-oxo-3-phenylimidazo[1,2-b][1,2,4]triazol-2-yl]acetonitrile has a molecular weight of 357.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(4-methoxyphenyl)methylidene]-6-oxo-3-phenylimidazo[1,2-b][1,2,4]triazol-2-yl]acetonitrile is sourced from PubChem (CID 164576821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).