ethyl 5-methyl-1-[(3-oxobenzo[f]chromen-1-yl)methyl]triazole-4-carboxylate

C20H17N3O4 — CID 155811843

IUPACethyl 5-methyl-1-[(3-oxobenzo[f]chromen-1-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2cc(=O)oc3ccc4ccccc4c23)c1C
InChIInChI=1S/C20H17N3O4/c1-3-26-20(25)19-12(2)23(22-21-19)11-14-10-17(24)27-16-9-8-13-6-4-5-7-15(13)18(14)16/h4-10H,3,11H2,1-2H3
InChIKeyRXEOMOUILLYSGI-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.07
Rot. Bonds4

About ethyl 5-methyl-1-[(3-oxobenzo[f]chromen-1-yl)methyl]triazole-4-carboxylate

ethyl 5-methyl-1-[(3-oxobenzo[f]chromen-1-yl)methyl]triazole-4-carboxylate (PubChem CID 155811843) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is ethyl 5-methyl-1-[(3-oxobenzo[f]chromen-1-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[(3-oxobenzo[f]chromen-1-yl)methyl]triazole-4-carboxylate
PubChem CID155811843
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Nameethyl 5-methyl-1-[(3-oxobenzo[f]chromen-1-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2cc(=O)oc3ccc4ccccc4c23)c1C
InChIInChI=1S/C20H17N3O4/c1-3-26-20(25)19-12(2)23(22-21-19)11-14-10-17(24)27-16-9-8-13-6-4-5-7-15(13)18(14)16/h4-10H,3,11H2,1-2H3
InChIKeyRXEOMOUILLYSGI-UHFFFAOYSA-N
XLogP3.07
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[(3-oxobenzo[f]chromen-1-yl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[(3-oxobenzo[f]chromen-1-yl)methyl]triazole-4-carboxylate (CID 155811843) is ethyl 5-methyl-1-[(3-oxobenzo[f]chromen-1-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[(3-oxobenzo[f]chromen-1-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[(3-oxobenzo[f]chromen-1-yl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2cc(=O)oc3ccc4ccccc4c23)c1C.
What is the InChIKey of ethyl 5-methyl-1-[(3-oxobenzo[f]chromen-1-yl)methyl]triazole-4-carboxylate?
The InChIKey is RXEOMOUILLYSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-3-26-20(25)19-12(2)23(22-21-19)11-14-10-17(24)27-16-9-8-13-6-4-5-7-15(13)18(14)16/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 5-methyl-1-[(3-oxobenzo[f]chromen-1-yl)methyl]triazole-4-carboxylate?
ethyl 5-methyl-1-[(3-oxobenzo[f]chromen-1-yl)methyl]triazole-4-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[(3-oxobenzo[f]chromen-1-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 155811843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).