5-amino-N-(4-ethoxyphenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide

C20H22N6O4 — CID 3243751

IUPAC5-amino-N-(4-ethoxyphenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3OC)c2N)cc1
InChIInChI=1S/C20H22N6O4/c1-3-30-14-10-8-13(9-11-14)22-20(28)18-19(21)26(25-24-18)12-17(27)23-15-6-4-5-7-16(15)29-2/h4-11H,3,12,21H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyXWXQXYFCUGHTIU-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.16
Rot. Bonds8

About 5-amino-N-(4-ethoxyphenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide

5-amino-N-(4-ethoxyphenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide (PubChem CID 3243751) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 5-amino-N-(4-ethoxyphenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(4-ethoxyphenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide
PubChem CID3243751
Molecular FormulaC20H22N6O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name5-amino-N-(4-ethoxyphenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3OC)c2N)cc1
InChIInChI=1S/C20H22N6O4/c1-3-30-14-10-8-13(9-11-14)22-20(28)18-19(21)26(25-24-18)12-17(27)23-15-6-4-5-7-16(15)29-2/h4-11H,3,12,21H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyXWXQXYFCUGHTIU-UHFFFAOYSA-N
XLogP2.16
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(4-ethoxyphenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(4-ethoxyphenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide (CID 3243751) is 5-amino-N-(4-ethoxyphenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(4-ethoxyphenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(4-ethoxyphenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide is CCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3OC)c2N)cc1.
What is the InChIKey of 5-amino-N-(4-ethoxyphenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide?
The InChIKey is XWXQXYFCUGHTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4/c1-3-30-14-10-8-13(9-11-14)22-20(28)18-19(21)26(25-24-18)12-17(27)23-15-6-4-5-7-16(15)29-2/h4-11H,3,12,21H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of 5-amino-N-(4-ethoxyphenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide?
5-amino-N-(4-ethoxyphenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(4-ethoxyphenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide is sourced from PubChem (CID 3243751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).