ethyl 4-oxotriazolo[1,5-a][1,4]benzodiazepine-3-carboxylate

C13H10N4O3 — CID 132557247

IUPACethyl 4-oxotriazolo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1nnn2c1c(=O)ncc1ccccc12
InChIInChI=1S/C13H10N4O3/c1-2-20-13(19)10-11-12(18)14-7-8-5-3-4-6-9(8)17(11)16-15-10/h3-7H,2H2,1H3
InChIKeyJARBJSNPGZVIPD-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.81
Rot. Bonds2

About ethyl 4-oxotriazolo[1,5-a][1,4]benzodiazepine-3-carboxylate

ethyl 4-oxotriazolo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 132557247) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is ethyl 4-oxotriazolo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxotriazolo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID132557247
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Nameethyl 4-oxotriazolo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1nnn2c1c(=O)ncc1ccccc12
InChIInChI=1S/C13H10N4O3/c1-2-20-13(19)10-11-12(18)14-7-8-5-3-4-6-9(8)17(11)16-15-10/h3-7H,2H2,1H3
InChIKeyJARBJSNPGZVIPD-UHFFFAOYSA-N
XLogP0.81
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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diethyl 1-[[2-[[4,5-bis(ethoxycarbonyl)triazol-1-yl]methyl]phenyl]methyl]triazole-4,5-dicarboxylate
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ethyl 6-prop-2-enyltriazolo[1,5-a]quinoline-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxotriazolo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 4-oxotriazolo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 132557247) is ethyl 4-oxotriazolo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 4-oxotriazolo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 4-oxotriazolo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1nnn2c1c(=O)ncc1ccccc12.
What is the InChIKey of ethyl 4-oxotriazolo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is JARBJSNPGZVIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c1-2-20-13(19)10-11-12(18)14-7-8-5-3-4-6-9(8)17(11)16-15-10/h3-7H,2H2,1H3.
What are the key properties of ethyl 4-oxotriazolo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 4-oxotriazolo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 270.25 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxotriazolo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 132557247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).