5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide

C21H24N6O4 — CID 16798697

IUPAC5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)cc1OC
InChIInChI=1S/C21H24N6O4/c1-12-7-13(2)9-15(8-12)23-18(28)11-27-20(22)19(25-26-27)21(29)24-14-5-6-16(30-3)17(10-14)31-4/h5-10H,11,22H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyYUKHLXJDJANPGI-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.39
Rot. Bonds7

About 5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide

5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide (PubChem CID 16798697) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
PubChem CID16798697
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)cc1OC
InChIInChI=1S/C21H24N6O4/c1-12-7-13(2)9-15(8-12)23-18(28)11-27-20(22)19(25-26-27)21(29)24-14-5-6-16(30-3)17(10-14)31-4/h5-10H,11,22H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyYUKHLXJDJANPGI-UHFFFAOYSA-N
XLogP2.39
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide
CID 2135667
5-amino-N-(2,5-dimethoxyphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923682
5-amino-N-(3,4-dimethoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carboxamide
CID 7386220
5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)triazole-4-carboxamide
CID 20923781
5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide
CID 22423731
5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 20923733
5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2,5-dimethylphenyl)triazole-4-carboxamide
CID 20923831
5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
CID 7386140
5-amino-1-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide
CID 20923599
5-amino-N-(4-ethoxyphenyl)-1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853622
5-amino-N-(2,4-dimethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923600
5-amino-N-(4-fluorophenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923628

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide (CID 16798697) is 5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide is COc1ccc(NC(=O)c2nnn(CC(=O)Nc3cc(C)cc(C)c3)c2N)cc1OC.
What is the InChIKey of 5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide?
The InChIKey is YUKHLXJDJANPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-12-7-13(2)9-15(8-12)23-18(28)11-27-20(22)19(25-26-27)21(29)24-14-5-6-16(30-3)17(10-14)31-4/h5-10H,11,22H2,1-4H3,(H,23,28)(H,24,29).
What are the key properties of 5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide?
5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide is sourced from PubChem (CID 16798697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).