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

C21H24N6O6 — CID 20923599

IUPAC5-amino-1-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide
SMILESCOc1cc(NC(=O)Cn2nnc(C(=O)Nc3ccc(OC)cc3OC)c2N)cc(OC)c1
InChIInChI=1S/C21H24N6O6/c1-30-13-5-6-16(17(10-13)33-4)24-21(29)19-20(22)27(26-25-19)11-18(28)23-12-7-14(31-2)9-15(8-12)32-3/h5-10H,11,22H2,1-4H3,(H,23,28)(H,24,29)
InChIKeySTSWDMJLDAAXSB-UHFFFAOYSA-N
MW456.46 g/mol
LogP1.79
Rot. Bonds9

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

5-amino-1-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide (PubChem CID 20923599) has the molecular formula C21H24N6O6 and a molecular weight of 456.46 g/mol. Its IUPAC name is 5-amino-1-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide
PubChem CID20923599
Molecular FormulaC21H24N6O6
Molecular Weight456.46 g/mol
Exact Mass456.18
IUPAC Name5-amino-1-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide
SMILESCOc1cc(NC(=O)Cn2nnc(C(=O)Nc3ccc(OC)cc3OC)c2N)cc(OC)c1
InChIInChI=1S/C21H24N6O6/c1-30-13-5-6-16(17(10-13)33-4)24-21(29)19-20(22)27(26-25-19)11-18(28)23-12-7-14(31-2)9-15(8-12)32-3/h5-10H,11,22H2,1-4H3,(H,23,28)(H,24,29)
InChIKeySTSWDMJLDAAXSB-UHFFFAOYSA-N
XLogP1.79
TPSA151.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

5-amino-N-(2,4-dimethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923600
5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide
CID 20923601
5-amino-N-(2,5-dimethoxyphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923682
5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)triazole-4-carboxamide
CID 20923781
5-amino-1-[2-(2-methoxyanilino)-2-oxoethyl]-N-(2-methylphenyl)triazole-4-carboxamide
CID 20853613
5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 16798697
5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20923639
5-amino-N-(4-ethoxyphenyl)-1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853622
N-(2,5-dichlorophenyl)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53365864
5-amino-N-(4-fluorophenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923628
5-amino-1-[(4-chlorophenyl)methyl]-N-(3,5-dimethoxyphenyl)triazole-4-carboxamide
CID 7385969
5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(2-ethoxyphenyl)triazole-4-carboxamide
CID 20853662

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide (CID 20923599) is 5-amino-1-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide is COc1cc(NC(=O)Cn2nnc(C(=O)Nc3ccc(OC)cc3OC)c2N)cc(OC)c1.
What is the InChIKey of 5-amino-1-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide?
The InChIKey is STSWDMJLDAAXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O6/c1-30-13-5-6-16(17(10-13)33-4)24-21(29)19-20(22)27(26-25-19)11-18(28)23-12-7-14(31-2)9-15(8-12)32-3/h5-10H,11,22H2,1-4H3,(H,23,28)(H,24,29).
What are the key properties of 5-amino-1-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide?
5-amino-1-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide has a molecular weight of 456.46 g/mol, XLogP of 1.79, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 20923599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).