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

C21H23N5O2 — CID 44601554

IUPAC1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)Cn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1C
InChIInChI=1S/C21H23N5O2/c1-13-5-7-17(9-15(13)3)23-19(27)11-26-12-22-20(25-26)21(28)24-18-8-6-14(2)16(4)10-18/h5-10,12H,11H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyHQTXTTZAWVPSFF-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.40
Rot. Bonds5

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

1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 44601554) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID44601554
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)Cn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1C
InChIInChI=1S/C21H23N5O2/c1-13-5-7-17(9-15(13)3)23-19(27)11-26-12-22-20(25-26)21(28)24-18-8-6-14(2)16(4)10-18/h5-10,12H,11H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyHQTXTTZAWVPSFF-UHFFFAOYSA-N
XLogP3.40
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide (CID 44601554) is 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide is Cc1ccc(NC(=O)Cn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is HQTXTTZAWVPSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-13-5-7-17(9-15(13)3)23-19(27)11-26-12-22-20(25-26)21(28)24-18-8-6-14(2)16(4)10-18/h5-10,12H,11H2,1-4H3,(H,23,27)(H,24,28).
What are the key properties of 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 44601554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).