methyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate

C13H12N4O4 — CID 39340072

IUPACmethyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate
SMILESCOC(=O)Cn1c(=O)nc2n1C(=O)N(c1ccccc1)C2
InChIInChI=1S/C13H12N4O4/c1-21-11(18)8-16-12(19)14-10-7-15(13(20)17(10)16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeySHLLLFDJSHZVPZ-UHFFFAOYSA-N
MW288.26 g/mol
LogP0.21
Rot. Bonds3

About methyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate

methyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate (PubChem CID 39340072) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is methyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate
PubChem CID39340072
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Namemethyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate
SMILESCOC(=O)Cn1c(=O)nc2n1C(=O)N(c1ccccc1)C2
InChIInChI=1S/C13H12N4O4/c1-21-11(18)8-16-12(19)14-10-7-15(13(20)17(10)16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeySHLLLFDJSHZVPZ-UHFFFAOYSA-N
XLogP0.21
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate?
The IUPAC name of methyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate (CID 39340072) is methyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate?
The canonical SMILES for methyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate is COC(=O)Cn1c(=O)nc2n1C(=O)N(c1ccccc1)C2.
What is the InChIKey of methyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate?
The InChIKey is SHLLLFDJSHZVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-21-11(18)8-16-12(19)14-10-7-15(13(20)17(10)16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of methyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate?
methyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate has a molecular weight of 288.26 g/mol, XLogP of 0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dioxo-6-phenyl-7H-imidazo[1,5-b][1,2,4]triazol-3-yl)acetate is sourced from PubChem (CID 39340072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).