5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide

C20H22N6O4 — CID 20923639

IUPAC5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2nnn(CC(=O)Nc3cccc(OC)c3)c2N)cc1
InChIInChI=1S/C20H22N6O4/c1-29-15-8-6-13(7-9-15)11-22-20(28)18-19(21)26(25-24-18)12-17(27)23-14-4-3-5-16(10-14)30-2/h3-10H,11-12,21H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyPTYCOABPDNSEBD-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.45
Rot. Bonds8

About 5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide

5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide (PubChem CID 20923639) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
PubChem CID20923639
Molecular FormulaC20H22N6O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2nnn(CC(=O)Nc3cccc(OC)c3)c2N)cc1
InChIInChI=1S/C20H22N6O4/c1-29-15-8-6-13(7-9-15)11-22-20(28)18-19(21)26(25-24-18)12-17(27)23-14-4-3-5-16(10-14)30-2/h3-10H,11-12,21H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyPTYCOABPDNSEBD-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 46252907
5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20853663
5-amino-N-[(3-methoxyphenyl)methyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 2134784
5-amino-1-(2-anilino-2-oxoethyl)-N-benzyltriazole-4-carboxamide
CID 6619515
5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)triazole-4-carboxamide
CID 20923781
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-1-(2-anilino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
CID 3240122
6-N-(3-methoxyphenyl)-2-N-[(4-methoxyphenyl)methyl]pyridine-2,6-dicarboxamide
CID 109098040
5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853713
5-amino-N-(2,5-dimethoxyphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923682
5-amino-N-(3,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20862642

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide (CID 20923639) is 5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide is COc1ccc(CNC(=O)c2nnn(CC(=O)Nc3cccc(OC)c3)c2N)cc1.
What is the InChIKey of 5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide?
The InChIKey is PTYCOABPDNSEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4/c1-29-15-8-6-13(7-9-15)11-22-20(28)18-19(21)26(25-24-18)12-17(27)23-14-4-3-5-16(10-14)30-2/h3-10H,11-12,21H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of 5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide?
5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 1.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 20923639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).