ethyl 5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate

C21H22N4O6 — CID 169400039

IUPACethyl 5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OCC(=O)Nc2ccc(OC)cc2)c(OC)c1
InChIInChI=1S/C21H22N4O6/c1-4-30-21(27)20-19(23-25-24-20)13-5-10-16(17(11-13)29-3)31-12-18(26)22-14-6-8-15(28-2)9-7-14/h5-11H,4,12H2,1-3H3,(H,22,26)(H,23,24,25)
InChIKeySQOGPEOKMWQHAB-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.68
Rot. Bonds9

About ethyl 5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate (PubChem CID 169400039) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is ethyl 5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
PubChem CID169400039
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Nameethyl 5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OCC(=O)Nc2ccc(OC)cc2)c(OC)c1
InChIInChI=1S/C21H22N4O6/c1-4-30-21(27)20-19(23-25-24-20)13-5-10-16(17(11-13)29-3)31-12-18(26)22-14-6-8-15(28-2)9-7-14/h5-11H,4,12H2,1-3H3,(H,22,26)(H,23,24,25)
InChIKeySQOGPEOKMWQHAB-UHFFFAOYSA-N
XLogP2.68
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400026
5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403034
ethyl 5-[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400993
ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400179
ethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169401104
5-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403022
ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399810
ethyl 5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400673
5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169404022
ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
CID 169399819
5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
2-[4-(2-aminobutyl)-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 170889603

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate (CID 169400039) is ethyl 5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OCC(=O)Nc2ccc(OC)cc2)c(OC)c1.
What is the InChIKey of ethyl 5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate?
The InChIKey is SQOGPEOKMWQHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-4-30-21(27)20-19(23-25-24-20)13-5-10-16(17(11-13)29-3)31-12-18(26)22-14-6-8-15(28-2)9-7-14/h5-11H,4,12H2,1-3H3,(H,22,26)(H,23,24,25).
What are the key properties of ethyl 5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate has a molecular weight of 426.43 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).