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

C20H22N6O2 — CID 20853818

IUPAC5-amino-N-(2,3-dimethylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)cc1
InChIInChI=1S/C20H22N6O2/c1-12-7-9-15(10-8-12)22-17(27)11-26-19(21)18(24-25-26)20(28)23-16-6-4-5-13(2)14(16)3/h4-10H,11,21H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyHOYUJEVTAVPQPQ-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.68
Rot. Bonds5

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

5-amino-N-(2,3-dimethylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]triazole-4-carboxamide (PubChem CID 20853818) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 5-amino-N-(2,3-dimethylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(2,3-dimethylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
PubChem CID20853818
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name5-amino-N-(2,3-dimethylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)cc1
InChIInChI=1S/C20H22N6O2/c1-12-7-9-15(10-8-12)22-17(27)11-26-19(21)18(24-25-26)20(28)23-16-6-4-5-13(2)14(16)3/h4-10H,11,21H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyHOYUJEVTAVPQPQ-UHFFFAOYSA-N
XLogP2.68
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)triazole-4-carboxamide
CID 20923677
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
5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(3-fluorophenyl)triazole-4-carboxamide
CID 20853717
5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2,5-dimethylphenyl)triazole-4-carboxamide
CID 20923831
5-amino-1-(2-anilino-2-oxoethyl)-N-(2-ethylphenyl)triazole-4-carboxamide
CID 50927865
5-amino-1-[2-(2-methoxyanilino)-2-oxoethyl]-N-(2-methylphenyl)triazole-4-carboxamide
CID 20853613
5-amino-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-ethylphenyl)triazole-4-carboxamide
CID 20853707
5-amino-N-(2-ethylphenyl)-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]triazole-4-carboxamide
CID 15990803
5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)triazole-4-carboxamide
CID 20923781
ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate
CID 53365898
5-amino-N-(2,3-dimethylphenyl)-1-(3-methylphenyl)triazole-4-carboxamide
CID 27262034

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2,3-dimethylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(2,3-dimethylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]triazole-4-carboxamide (CID 20853818) is 5-amino-N-(2,3-dimethylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(2,3-dimethylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(2,3-dimethylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]triazole-4-carboxamide is Cc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)cc1.
What is the InChIKey of 5-amino-N-(2,3-dimethylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
The InChIKey is HOYUJEVTAVPQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-12-7-9-15(10-8-12)22-17(27)11-26-19(21)18(24-25-26)20(28)23-16-6-4-5-13(2)14(16)3/h4-10H,11,21H2,1-3H3,(H,22,27)(H,23,28).
What are the key properties of 5-amino-N-(2,3-dimethylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
5-amino-N-(2,3-dimethylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]triazole-4-carboxamide has a molecular weight of 378.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2,3-dimethylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]triazole-4-carboxamide is sourced from PubChem (CID 20853818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).