ethyl 2-cyano-2-(4,6-diphenyl-1,3,5-triazin-2-yl)acetate

C20H16N4O2 — CID 14068558

IUPACethyl 2-cyano-2-(4,6-diphenyl-1,3,5-triazin-2-yl)acetate
SMILESCCOC(=O)C(C#N)c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C20H16N4O2/c1-2-26-20(25)16(13-21)19-23-17(14-9-5-3-6-10-14)22-18(24-19)15-11-7-4-8-12-15/h3-12,16H,2H2,1H3
InChIKeyYXEXVBSKEFTKEJ-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.38
Rot. Bonds5

About ethyl 2-cyano-2-(4,6-diphenyl-1,3,5-triazin-2-yl)acetate

ethyl 2-cyano-2-(4,6-diphenyl-1,3,5-triazin-2-yl)acetate (PubChem CID 14068558) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 2-cyano-2-(4,6-diphenyl-1,3,5-triazin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(4,6-diphenyl-1,3,5-triazin-2-yl)acetate
PubChem CID14068558
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Nameethyl 2-cyano-2-(4,6-diphenyl-1,3,5-triazin-2-yl)acetate
SMILESCCOC(=O)C(C#N)c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C20H16N4O2/c1-2-26-20(25)16(13-21)19-23-17(14-9-5-3-6-10-14)22-18(24-19)15-11-7-4-8-12-15/h3-12,16H,2H2,1H3
InChIKeyYXEXVBSKEFTKEJ-UHFFFAOYSA-N
XLogP3.38
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(4,6-diphenyl-1,3,5-triazin-2-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(4,6-diphenyl-1,3,5-triazin-2-yl)acetate (CID 14068558) is ethyl 2-cyano-2-(4,6-diphenyl-1,3,5-triazin-2-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(4,6-diphenyl-1,3,5-triazin-2-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(4,6-diphenyl-1,3,5-triazin-2-yl)acetate is CCOC(=O)C(C#N)c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of ethyl 2-cyano-2-(4,6-diphenyl-1,3,5-triazin-2-yl)acetate?
The InChIKey is YXEXVBSKEFTKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-2-26-20(25)16(13-21)19-23-17(14-9-5-3-6-10-14)22-18(24-19)15-11-7-4-8-12-15/h3-12,16H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-(4,6-diphenyl-1,3,5-triazin-2-yl)acetate?
ethyl 2-cyano-2-(4,6-diphenyl-1,3,5-triazin-2-yl)acetate has a molecular weight of 344.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(4,6-diphenyl-1,3,5-triazin-2-yl)acetate is sourced from PubChem (CID 14068558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).