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

C21H24N6O2 — CID 20853707

IUPAC5-amino-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-ethylphenyl)triazole-4-carboxamide
SMILESCCc1ccc(NC(=O)c2nnn(CC(=O)Nc3cc(C)ccc3C)c2N)cc1
InChIInChI=1S/C21H24N6O2/c1-4-15-7-9-16(10-8-15)23-21(29)19-20(22)27(26-25-19)12-18(28)24-17-11-13(2)5-6-14(17)3/h5-11H,4,12,22H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyCBSOQPLADJQXJZ-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.93
Rot. Bonds6

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

5-amino-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-ethylphenyl)triazole-4-carboxamide (PubChem CID 20853707) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-amino-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-ethylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-ethylphenyl)triazole-4-carboxamide
PubChem CID20853707
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name5-amino-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-ethylphenyl)triazole-4-carboxamide
SMILESCCc1ccc(NC(=O)c2nnn(CC(=O)Nc3cc(C)ccc3C)c2N)cc1
InChIInChI=1S/C21H24N6O2/c1-4-15-7-9-16(10-8-15)23-21(29)19-20(22)27(26-25-19)12-18(28)24-17-11-13(2)5-6-14(17)3/h5-11H,4,12,22H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyCBSOQPLADJQXJZ-UHFFFAOYSA-N
XLogP2.93
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2,5-dimethylphenyl)triazole-4-carboxamide
CID 20923831
5-amino-N-(3-chloro-4-fluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923758
5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide
CID 2135667
5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide
CID 22423731
1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53366137
N-(3,4-difluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366155
5-amino-N-(2,3-dimethylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853818
5-amino-1-[(3-chlorophenyl)methyl]-N-(4-ethylphenyl)triazole-4-carboxamide
CID 7386062
5-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 7183450
5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 20923733
5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)triazole-4-carboxamide
CID 20923677
5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(3-fluorophenyl)triazole-4-carboxamide
CID 20853717

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-ethylphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-ethylphenyl)triazole-4-carboxamide (CID 20853707) is 5-amino-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-ethylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-ethylphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-ethylphenyl)triazole-4-carboxamide is CCc1ccc(NC(=O)c2nnn(CC(=O)Nc3cc(C)ccc3C)c2N)cc1.
What is the InChIKey of 5-amino-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-ethylphenyl)triazole-4-carboxamide?
The InChIKey is CBSOQPLADJQXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-4-15-7-9-16(10-8-15)23-21(29)19-20(22)27(26-25-19)12-18(28)24-17-11-13(2)5-6-14(17)3/h5-11H,4,12,22H2,1-3H3,(H,23,29)(H,24,28).
What are the key properties of 5-amino-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-ethylphenyl)triazole-4-carboxamide?
5-amino-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-ethylphenyl)triazole-4-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-ethylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 20853707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).