5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]triazole-4-carboxamide

C21H24N6O4 — CID 3237012

IUPAC5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCCOc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3OC)c2N)cc1
InChIInChI=1S/C21H24N6O4/c1-3-31-16-10-8-15(9-11-16)24-18(28)13-27-20(22)19(25-26-27)21(29)23-12-14-6-4-5-7-17(14)30-2/h4-11H,3,12-13,22H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyYVIYTBHZOOTNNS-UHFFFAOYSA-N
MW424.46 g/mol
LogP1.84
Rot. Bonds9

About 5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]triazole-4-carboxamide

5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]triazole-4-carboxamide (PubChem CID 3237012) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]triazole-4-carboxamide
PubChem CID3237012
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCCOc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3OC)c2N)cc1
InChIInChI=1S/C21H24N6O4/c1-3-31-16-10-8-15(9-11-16)24-18(28)13-27-20(22)19(25-26-27)21(29)23-12-14-6-4-5-7-17(14)30-2/h4-11H,3,12-13,22H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyYVIYTBHZOOTNNS-UHFFFAOYSA-N
XLogP1.84
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-N-(3-methoxyphenyl)-1-phenethyl-triazole-4-carboxamide
CID 5309881
5-amino-1-{2-[(2-methoxyphenyl)amino]-2-oxoethyl}-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
CID 2134291
5-amino-1-(3-methoxybenzyl)-N-(2-methoxy-5-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
CID 2135887
5-amino-N-(2,5-dimethoxyphenyl)-1-(2-phenylethyl)triazole-4-carboxamide
CID 2135896
5-amino-N-(2-methoxy-5-methylphenyl)-1-(2-phenylethyl)triazole-4-carboxamide
CID 2135897
5-amino-1-{2-[(2-ethoxyphenyl)amino]-2-oxoethyl}-N-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
CID 3237666
5-amino-1-{2-[(3-methoxyphenyl)amino]-2-oxoethyl}-N-phenyl-1H-1,2,3-triazole-4-carboxamide
CID 3241488
5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{2-[(2-methylphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxamide
CID 3242009
5-amino-1-{[(2-methoxyphenyl)carbamoyl]methyl}-N-phenyl-1H-1,2,3-triazole-4-carboxamide
CID 3243247
5-Amino-N-(4-ethoxyphenyl)-1-{[(2-methoxyphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxamide
CID 3243751
5-amino-N-(4-fluorobenzyl)-1-(3-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide
CID 5307817
5-Amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-{[(4-ethoxyphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxamide
CID 9551161

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]triazole-4-carboxamide (CID 3237012) is 5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]triazole-4-carboxamide is CCOc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3OC)c2N)cc1.
What is the InChIKey of 5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]triazole-4-carboxamide?
The InChIKey is YVIYTBHZOOTNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-3-31-16-10-8-15(9-11-16)24-18(28)13-27-20(22)19(25-26-27)21(29)23-12-14-6-4-5-7-17(14)30-2/h4-11H,3,12-13,22H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of 5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]triazole-4-carboxamide?
5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]triazole-4-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 3237012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).