ethyl 2-cyano-3-(1,5-diphenyl-1,2,4-triazol-3-yl)-3-oxopropanoate

C20H16N4O3 — CID 12830569

IUPACethyl 2-cyano-3-(1,5-diphenyl-1,2,4-triazol-3-yl)-3-oxopropanoate
SMILESCCOC(=O)C(C#N)C(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H16N4O3/c1-2-27-20(26)16(13-21)17(25)18-22-19(14-9-5-3-6-10-14)24(23-18)15-11-7-4-8-12-15/h3-12,16H,2H2,1H3
InChIKeyPASPBSYHYFNVBV-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.82
Rot. Bonds6

About ethyl 2-cyano-3-(1,5-diphenyl-1,2,4-triazol-3-yl)-3-oxopropanoate

ethyl 2-cyano-3-(1,5-diphenyl-1,2,4-triazol-3-yl)-3-oxopropanoate (PubChem CID 12830569) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is ethyl 2-cyano-3-(1,5-diphenyl-1,2,4-triazol-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(1,5-diphenyl-1,2,4-triazol-3-yl)-3-oxopropanoate
PubChem CID12830569
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Nameethyl 2-cyano-3-(1,5-diphenyl-1,2,4-triazol-3-yl)-3-oxopropanoate
SMILESCCOC(=O)C(C#N)C(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H16N4O3/c1-2-27-20(26)16(13-21)17(25)18-22-19(14-9-5-3-6-10-14)24(23-18)15-11-7-4-8-12-15/h3-12,16H,2H2,1H3
InChIKeyPASPBSYHYFNVBV-UHFFFAOYSA-N
XLogP2.82
TPSA97.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(1,5-diphenyl-1,2,4-triazol-3-yl)-3-oxopropanoate?
The IUPAC name of ethyl 2-cyano-3-(1,5-diphenyl-1,2,4-triazol-3-yl)-3-oxopropanoate (CID 12830569) is ethyl 2-cyano-3-(1,5-diphenyl-1,2,4-triazol-3-yl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-cyano-3-(1,5-diphenyl-1,2,4-triazol-3-yl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-cyano-3-(1,5-diphenyl-1,2,4-triazol-3-yl)-3-oxopropanoate is CCOC(=O)C(C#N)C(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of ethyl 2-cyano-3-(1,5-diphenyl-1,2,4-triazol-3-yl)-3-oxopropanoate?
The InChIKey is PASPBSYHYFNVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-2-27-20(26)16(13-21)17(25)18-22-19(14-9-5-3-6-10-14)24(23-18)15-11-7-4-8-12-15/h3-12,16H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-(1,5-diphenyl-1,2,4-triazol-3-yl)-3-oxopropanoate?
ethyl 2-cyano-3-(1,5-diphenyl-1,2,4-triazol-3-yl)-3-oxopropanoate has a molecular weight of 360.37 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(1,5-diphenyl-1,2,4-triazol-3-yl)-3-oxopropanoate is sourced from PubChem (CID 12830569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).