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

C21H24N6O2 — CID 20923677

IUPAC5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)triazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(CC(=O)Nc3cccc(C)c3C)c2N)c(C)c1
InChIInChI=1S/C21H24N6O2/c1-12-8-9-16(14(3)10-12)24-21(29)19-20(22)27(26-25-19)11-18(28)23-17-7-5-6-13(2)15(17)4/h5-10H,11,22H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyMNIHAWYPUQAYFR-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.98
Rot. Bonds5

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

5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)triazole-4-carboxamide (PubChem CID 20923677) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)triazole-4-carboxamide
PubChem CID20923677
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)triazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(CC(=O)Nc3cccc(C)c3C)c2N)c(C)c1
InChIInChI=1S/C21H24N6O2/c1-12-8-9-16(14(3)10-12)24-21(29)19-20(22)27(26-25-19)11-18(28)23-17-7-5-6-13(2)15(17)4/h5-10H,11,22H2,1-4H3,(H,23,28)(H,24,29)
InChIKeyMNIHAWYPUQAYFR-UHFFFAOYSA-N
XLogP2.98
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-N-(2,3-dimethylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853818
5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(3-fluorophenyl)triazole-4-carboxamide
CID 20853717
5-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 7183450
5-amino-1-[2-(2-methoxyanilino)-2-oxoethyl]-N-(2-methylphenyl)triazole-4-carboxamide
CID 20853613
5-amino-N-(2-ethylphenyl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]triazole-4-carboxamide
CID 15990803
5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2,5-dimethylphenyl)triazole-4-carboxamide
CID 20923831
5-amino-N-(2,3-dimethylphenyl)-1-(3-methylphenyl)triazole-4-carboxamide
CID 27262034
1-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53366045
5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide
CID 2135667
1-[2-(2,5-difluoroanilino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365917
ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate
CID 53365898
5-amino-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-ethylphenyl)triazole-4-carboxamide
CID 20853707

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)triazole-4-carboxamide (CID 20923677) is 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)triazole-4-carboxamide is Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3cccc(C)c3C)c2N)c(C)c1.
What is the InChIKey of 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)triazole-4-carboxamide?
The InChIKey is MNIHAWYPUQAYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-12-8-9-16(14(3)10-12)24-21(29)19-20(22)27(26-25-19)11-18(28)23-17-7-5-6-13(2)15(17)4/h5-10H,11,22H2,1-4H3,(H,23,28)(H,24,29).
What are the key properties of 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)triazole-4-carboxamide?
5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)triazole-4-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 20923677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).