2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetonitrile

C13H11N5O2 — CID 16898060

IUPAC2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetonitrile
SMILESN#CCn1nc2n(c(=O)c1=O)CCN2c1ccccc1
InChIInChI=1S/C13H11N5O2/c14-6-7-18-12(20)11(19)17-9-8-16(13(17)15-18)10-4-2-1-3-5-10/h1-5H,7-9H2
InChIKeyZSLIGILDIYUGGK-UHFFFAOYSA-N
MW269.26 g/mol
LogP0.08
Rot. Bonds2

About 2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetonitrile

2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetonitrile (PubChem CID 16898060) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetonitrile
PubChem CID16898060
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetonitrile
SMILESN#CCn1nc2n(c(=O)c1=O)CCN2c1ccccc1
InChIInChI=1S/C13H11N5O2/c14-6-7-18-12(20)11(19)17-9-8-16(13(17)15-18)10-4-2-1-3-5-10/h1-5H,7-9H2
InChIKeyZSLIGILDIYUGGK-UHFFFAOYSA-N
XLogP0.08
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetonitrile?
The IUPAC name of 2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetonitrile (CID 16898060) is 2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetonitrile.
What is the SMILES notation for 2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetonitrile?
The canonical SMILES for 2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetonitrile is N#CCn1nc2n(c(=O)c1=O)CCN2c1ccccc1.
What is the InChIKey of 2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetonitrile?
The InChIKey is ZSLIGILDIYUGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c14-6-7-18-12(20)11(19)17-9-8-16(13(17)15-18)10-4-2-1-3-5-10/h1-5H,7-9H2.
What are the key properties of 2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetonitrile?
2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetonitrile has a molecular weight of 269.26 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetonitrile is sourced from PubChem (CID 16898060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).