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

C21H22N4O5 — CID 169400026

IUPACethyl 5-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OCC(=O)Nc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C21H22N4O5/c1-4-29-21(27)20-19(23-25-24-20)14-7-10-16(17(11-14)28-3)30-12-18(26)22-15-8-5-13(2)6-9-15/h5-11H,4,12H2,1-3H3,(H,22,26)(H,23,24,25)
InChIKeyDVKNGFYXUBXXFR-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.98
Rot. Bonds8

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

ethyl 5-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate (PubChem CID 169400026) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is ethyl 5-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
PubChem CID169400026
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Nameethyl 5-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OCC(=O)Nc2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C21H22N4O5/c1-4-29-21(27)20-19(23-25-24-20)14-7-10-16(17(11-14)28-3)30-12-18(26)22-15-8-5-13(2)6-9-15/h5-11H,4,12H2,1-3H3,(H,22,26)(H,23,24,25)
InChIKeyDVKNGFYXUBXXFR-UHFFFAOYSA-N
XLogP2.98
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400039
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-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169401104
ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400179
5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169404022
5-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403022
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727
ethyl 5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400673
ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
CID 169399819
ethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate
CID 169400777
ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399810

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate (CID 169400026) is ethyl 5-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OCC(=O)Nc2ccc(C)cc2)c(OC)c1.
What is the InChIKey of ethyl 5-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate?
The InChIKey is DVKNGFYXUBXXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-4-29-21(27)20-19(23-25-24-20)14-7-10-16(17(11-14)28-3)30-12-18(26)22-15-8-5-13(2)6-9-15/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-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).