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

C21H24N6O4 — CID 3240122

IUPAC5-amino-1-(2-anilino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccccc3)c2N)cc1OC
InChIInChI=1S/C21H24N6O4/c1-30-16-9-8-14(12-17(16)31-2)10-11-23-21(29)19-20(22)27(26-25-19)13-18(28)24-15-6-4-3-5-7-15/h3-9,12H,10-11,13,22H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyVKFYZWXGHOQPMD-UHFFFAOYSA-N
MW424.46 g/mol
LogP1.49
Rot. Bonds9

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

5-amino-1-(2-anilino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide (PubChem CID 3240122) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 5-amino-1-(2-anilino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(2-anilino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
PubChem CID3240122
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name5-amino-1-(2-anilino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccccc3)c2N)cc1OC
InChIInChI=1S/C21H24N6O4/c1-30-16-9-8-14(12-17(16)31-2)10-11-23-21(29)19-20(22)27(26-25-19)13-18(28)24-15-6-4-3-5-7-15/h3-9,12H,10-11,13,22H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyVKFYZWXGHOQPMD-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-1-(2-anilino-2-oxoethyl)-N-(2-phenylethyl)triazole-4-carboxamide
CID 20853607
5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 20853746
5-amino-1-[2-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 20853654
5-amino-1-[(4-bromophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
CID 18578877
5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide
CID 20862640
5-amino-1-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
CID 6498365
5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 16798697
5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 46252907
5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)triazole-4-carboxamide
CID 20923781
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2365750
5-amino-N-(2,5-dimethoxyphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923682
2-anilino-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 27232143

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-anilino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-(2-anilino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide (CID 3240122) is 5-amino-1-(2-anilino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(2-anilino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(2-anilino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide is COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccccc3)c2N)cc1OC.
What is the InChIKey of 5-amino-1-(2-anilino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide?
The InChIKey is VKFYZWXGHOQPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-30-16-9-8-14(12-17(16)31-2)10-11-23-21(29)19-20(22)27(26-25-19)13-18(28)24-15-6-4-3-5-7-15/h3-9,12H,10-11,13,22H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of 5-amino-1-(2-anilino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide?
5-amino-1-(2-anilino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 1.49, 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-anilino-2-oxoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 3240122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).