[1-(2,2-dimethyl-4,5-dioxo-3H-benzo[g][1]benzofuran-3-yl)triazol-4-yl]methyl acetate

C19H17N3O5 — CID 118708251

IUPAC[1-(2,2-dimethyl-4,5-dioxo-3H-benzo[g][1]benzofuran-3-yl)triazol-4-yl]methyl acetate
SMILESCC(=O)OCc1cn(C2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1
InChIInChI=1S/C19H17N3O5/c1-10(23)26-9-11-8-22(21-20-11)18-14-16(25)15(24)12-6-4-5-7-13(12)17(14)27-19(18,2)3/h4-8,18H,9H2,1-3H3
InChIKeyNYIARRGZCBDJQW-UHFFFAOYSA-N
MW367.36 g/mol
LogP1.87
Rot. Bonds3

About [1-(2,2-dimethyl-4,5-dioxo-3H-benzo[g][1]benzofuran-3-yl)triazol-4-yl]methyl acetate

[1-(2,2-dimethyl-4,5-dioxo-3H-benzo[g][1]benzofuran-3-yl)triazol-4-yl]methyl acetate (PubChem CID 118708251) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is [1-(2,2-dimethyl-4,5-dioxo-3H-benzo[g][1]benzofuran-3-yl)triazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[1-(2,2-dimethyl-4,5-dioxo-3H-benzo[g][1]benzofuran-3-yl)triazol-4-yl]methyl acetate
PubChem CID118708251
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name[1-(2,2-dimethyl-4,5-dioxo-3H-benzo[g][1]benzofuran-3-yl)triazol-4-yl]methyl acetate
SMILESCC(=O)OCc1cn(C2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1
InChIInChI=1S/C19H17N3O5/c1-10(23)26-9-11-8-22(21-20-11)18-14-16(25)15(24)12-6-4-5-7-13(12)17(14)27-19(18,2)3/h4-8,18H,9H2,1-3H3
InChIKeyNYIARRGZCBDJQW-UHFFFAOYSA-N
XLogP1.87
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [1-(2,2-dimethyl-4,5-dioxo-3H-benzo[g][1]benzofuran-3-yl)triazol-4-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethyl-4,5-dioxo-3H-benzo[g][1]benzofuran-3-yl)triazol-4-yl]methyl acetate?
The IUPAC name of [1-(2,2-dimethyl-4,5-dioxo-3H-benzo[g][1]benzofuran-3-yl)triazol-4-yl]methyl acetate (CID 118708251) is [1-(2,2-dimethyl-4,5-dioxo-3H-benzo[g][1]benzofuran-3-yl)triazol-4-yl]methyl acetate.
What is the SMILES notation for [1-(2,2-dimethyl-4,5-dioxo-3H-benzo[g][1]benzofuran-3-yl)triazol-4-yl]methyl acetate?
The canonical SMILES for [1-(2,2-dimethyl-4,5-dioxo-3H-benzo[g][1]benzofuran-3-yl)triazol-4-yl]methyl acetate is CC(=O)OCc1cn(C2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1.
What is the InChIKey of [1-(2,2-dimethyl-4,5-dioxo-3H-benzo[g][1]benzofuran-3-yl)triazol-4-yl]methyl acetate?
The InChIKey is NYIARRGZCBDJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-10(23)26-9-11-8-22(21-20-11)18-14-16(25)15(24)12-6-4-5-7-13(12)17(14)27-19(18,2)3/h4-8,18H,9H2,1-3H3.
What are the key properties of [1-(2,2-dimethyl-4,5-dioxo-3H-benzo[g][1]benzofuran-3-yl)triazol-4-yl]methyl acetate?
[1-(2,2-dimethyl-4,5-dioxo-3H-benzo[g][1]benzofuran-3-yl)triazol-4-yl]methyl acetate has a molecular weight of 367.36 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethyl-4,5-dioxo-3H-benzo[g][1]benzofuran-3-yl)triazol-4-yl]methyl acetate is sourced from PubChem (CID 118708251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).