ethyl 5-(4-cyanophenoxy)-3-(4-phenylmethoxyphenyl)-1,2,4-triazine-6-carboxylate

C26H20N4O4 — CID 71228351

IUPACethyl 5-(4-cyanophenoxy)-3-(4-phenylmethoxyphenyl)-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccc(OCc3ccccc3)cc2)nc1Oc1ccc(C#N)cc1
InChIInChI=1S/C26H20N4O4/c1-2-32-26(31)23-25(34-22-12-8-18(16-27)9-13-22)28-24(30-29-23)20-10-14-21(15-11-20)33-17-19-6-4-3-5-7-19/h3-15H,2,17H2,1H3
InChIKeyASHCCOPDKVREDB-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.96
Rot. Bonds8

About ethyl 5-(4-cyanophenoxy)-3-(4-phenylmethoxyphenyl)-1,2,4-triazine-6-carboxylate

ethyl 5-(4-cyanophenoxy)-3-(4-phenylmethoxyphenyl)-1,2,4-triazine-6-carboxylate (PubChem CID 71228351) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is ethyl 5-(4-cyanophenoxy)-3-(4-phenylmethoxyphenyl)-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-cyanophenoxy)-3-(4-phenylmethoxyphenyl)-1,2,4-triazine-6-carboxylate
PubChem CID71228351
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC Nameethyl 5-(4-cyanophenoxy)-3-(4-phenylmethoxyphenyl)-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2ccc(OCc3ccccc3)cc2)nc1Oc1ccc(C#N)cc1
InChIInChI=1S/C26H20N4O4/c1-2-32-26(31)23-25(34-22-12-8-18(16-27)9-13-22)28-24(30-29-23)20-10-14-21(15-11-20)33-17-19-6-4-3-5-7-19/h3-15H,2,17H2,1H3
InChIKeyASHCCOPDKVREDB-UHFFFAOYSA-N
XLogP4.96
TPSA107.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-(4-cyanophenoxy)-3-(2,5-difluorophenyl)-1,2,4-triazine-6-carboxylate
CID 71228243
ethyl 5-(3-chlorophenoxy)-3-phenyl-1,2,4-triazine-6-carboxylate
CID 71228253
ethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate
CID 71228347
diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate
CID 7643441
ethyl 5-phenoxy-3-thiophen-2-yl-1,2,4-triazine-6-carboxylate
CID 6411671
ethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 69020505
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
ethyl 3-phenyl-5-propyl-1,2,4-triazine-6-carboxylate
CID 86072474
4-[(4-phenylphenoxy)methyl]benzonitrile
CID 7919523
4-[(4-cyanophenoxy)methyl]benzamide
CID 11831905
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 4-cyanobenzoate
CID 7717087

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-cyanophenoxy)-3-(4-phenylmethoxyphenyl)-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 5-(4-cyanophenoxy)-3-(4-phenylmethoxyphenyl)-1,2,4-triazine-6-carboxylate (CID 71228351) is ethyl 5-(4-cyanophenoxy)-3-(4-phenylmethoxyphenyl)-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 5-(4-cyanophenoxy)-3-(4-phenylmethoxyphenyl)-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 5-(4-cyanophenoxy)-3-(4-phenylmethoxyphenyl)-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nnc(-c2ccc(OCc3ccccc3)cc2)nc1Oc1ccc(C#N)cc1.
What is the InChIKey of ethyl 5-(4-cyanophenoxy)-3-(4-phenylmethoxyphenyl)-1,2,4-triazine-6-carboxylate?
The InChIKey is ASHCCOPDKVREDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4/c1-2-32-26(31)23-25(34-22-12-8-18(16-27)9-13-22)28-24(30-29-23)20-10-14-21(15-11-20)33-17-19-6-4-3-5-7-19/h3-15H,2,17H2,1H3.
What are the key properties of ethyl 5-(4-cyanophenoxy)-3-(4-phenylmethoxyphenyl)-1,2,4-triazine-6-carboxylate?
ethyl 5-(4-cyanophenoxy)-3-(4-phenylmethoxyphenyl)-1,2,4-triazine-6-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-cyanophenoxy)-3-(4-phenylmethoxyphenyl)-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 71228351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).