ethyl 2-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate

C22H21N5O5 — CID 16898028

IUPACethyl 2-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccccc1
InChIInChI=1S/C22H21N5O5/c1-2-32-21(31)16-10-6-7-11-17(16)23-18(28)14-27-20(30)19(29)26-13-12-25(22(26)24-27)15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,23,28)
InChIKeyCKIAXYMRBDHBLG-UHFFFAOYSA-N
MW435.44 g/mol
LogP1.37
Rot. Bonds6

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

ethyl 2-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate (PubChem CID 16898028) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is ethyl 2-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate
PubChem CID16898028
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC Nameethyl 2-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccccc1
InChIInChI=1S/C22H21N5O5/c1-2-32-21(31)16-10-6-7-11-17(16)23-18(28)14-27-20(30)19(29)26-13-12-25(22(26)24-27)15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,23,28)
InChIKeyCKIAXYMRBDHBLG-UHFFFAOYSA-N
XLogP1.37
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 ethyl 2-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate (CID 16898028) is ethyl 2-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccccc1.
What is the InChIKey of ethyl 2-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate?
The InChIKey is CKIAXYMRBDHBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5/c1-2-32-21(31)16-10-6-7-11-17(16)23-18(28)14-27-20(30)19(29)26-13-12-25(22(26)24-27)15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,23,28).
What are the key properties of ethyl 2-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate?
ethyl 2-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate has a molecular weight of 435.44 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 16898028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).