ethyl 2-[[2-hydroxy-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-ylidene]amino]acetate

C21H22N4O5 — CID 3067842

IUPACethyl 2-[[2-hydroxy-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-ylidene]amino]acetate
SMILESCCOC(=O)C/N=c1\nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)nn1O
InChIInChI=1S/C21H22N4O5/c1-4-30-18(26)13-22-21-23-19(14-5-9-16(28-2)10-6-14)20(24-25(21)27)15-7-11-17(29-3)12-8-15/h5-12,27H,4,13H2,1-3H3/b22-21+
InChIKeyAZIXAAPJVOJMLW-QURGRASLSA-N
MW410.43 g/mol
LogP2.33
Rot. Bonds7

About ethyl 2-[[2-hydroxy-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-ylidene]amino]acetate

ethyl 2-[[2-hydroxy-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-ylidene]amino]acetate (PubChem CID 3067842) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is ethyl 2-[[2-hydroxy-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-ylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-hydroxy-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-ylidene]amino]acetate
PubChem CID3067842
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Nameethyl 2-[[2-hydroxy-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-ylidene]amino]acetate
SMILESCCOC(=O)C/N=c1\nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)nn1O
InChIInChI=1S/C21H22N4O5/c1-4-30-18(26)13-22-21-23-19(14-5-9-16(28-2)10-6-14)20(24-25(21)27)15-7-11-17(29-3)12-8-15/h5-12,27H,4,13H2,1-3H3/b22-21+
InChIKeyAZIXAAPJVOJMLW-QURGRASLSA-N
XLogP2.33
TPSA108.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]acetate
CID 5204002
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ethyl 2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 144559581
ethyl 2-[2-(4-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-yl]acetate
CID 58763578
ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate
CID 135563871
ethyl 2-[(4-methoxyphenyl)-dimethylsilyl]acetate
CID 11075965
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
ethyl 2-[5-(4-methoxyphenyl)-3-methyl-6-oxopyridazin-1-yl]acetate
CID 71698444
ethyl 2-(4,5-diphenyltriazol-2-yl)acetate
CID 59363121
ethyl 2-(4-methoxybenzoyl)sulfanylacetate
CID 175225578
ethyl 2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474663
2,3-bis(4-methoxyphenyl)-5,6-dimethylpyrazine
CID 14100167

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-hydroxy-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-ylidene]amino]acetate?
The IUPAC name of ethyl 2-[[2-hydroxy-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-ylidene]amino]acetate (CID 3067842) is ethyl 2-[[2-hydroxy-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-ylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-hydroxy-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-ylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[2-hydroxy-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-ylidene]amino]acetate is CCOC(=O)C/N=c1\nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)nn1O.
What is the InChIKey of ethyl 2-[[2-hydroxy-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-ylidene]amino]acetate?
The InChIKey is AZIXAAPJVOJMLW-QURGRASLSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-4-30-18(26)13-22-21-23-19(14-5-9-16(28-2)10-6-14)20(24-25(21)27)15-7-11-17(29-3)12-8-15/h5-12,27H,4,13H2,1-3H3/b22-21+.
What are the key properties of ethyl 2-[[2-hydroxy-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-ylidene]amino]acetate?
ethyl 2-[[2-hydroxy-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-ylidene]amino]acetate has a molecular weight of 410.43 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-hydroxy-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-ylidene]amino]acetate is sourced from PubChem (CID 3067842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).