2-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid;3-oxo-N-phenylbutanamide

C21H22N4O5 — CID 162243082

IUPAC2-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid;3-oxo-N-phenylbutanamide
SMILESCC(=O)CC(=O)Nc1ccccc1.COc1ccc(-n2nc(C)c(C(=O)O)n2)cc1
InChIInChI=1S/C11H11N3O3.C10H11NO2/c1-7-10(11(15)16)13-14(12-7)8-3-5-9(17-2)6-4-8;1-8(12)7-10(13)11-9-5-3-2-4-6-9/h3-6H,1-2H3,(H,15,16);2-6H,7H2,1H3,(H,11,13)
InChIKeyZWYUHTAJZQCKLN-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.89
Rot. Bonds6

About 2-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid;3-oxo-N-phenylbutanamide

2-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid;3-oxo-N-phenylbutanamide (PubChem CID 162243082) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid;3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid;3-oxo-N-phenylbutanamide
PubChem CID162243082
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name2-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid;3-oxo-N-phenylbutanamide
SMILESCC(=O)CC(=O)Nc1ccccc1.COc1ccc(-n2nc(C)c(C(=O)O)n2)cc1
InChIInChI=1S/C11H11N3O3.C10H11NO2/c1-7-10(11(15)16)13-14(12-7)8-3-5-9(17-2)6-4-8;1-8(12)7-10(13)11-9-5-3-2-4-6-9/h3-6H,1-2H3,(H,15,16);2-6H,7H2,1H3,(H,11,13)
InChIKeyZWYUHTAJZQCKLN-UHFFFAOYSA-N
XLogP2.89
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-5-methyltriazole-4-carbohydrazide
CID 54858922
N'-(4-methoxyphenyl)-N-phenylpropanediamide
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CID 154251483
3-oxo-N-phenylbutanamide
CID 161275903
5-methyl-2-naphthalen-2-yltriazole-4-carboxylic acid
CID 22268030
2-(4-methoxyanilino)-N-phenylacetamide
CID 7636829
N-(4-methoxyphenyl)-3-oxobutanamide;N-(2-methylphenyl)-3-oxobutanamide
CID 121282896
acetic acid;3-oxo-N-phenylbutanamide
CID 160598921
N-(4-methoxyphenyl)-4-(3-oxobutanoylamino)benzamide
CID 110178700
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 7835801
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2-phenoxyacetamide
CID 1004471
3-[(4-methoxyphenyl)hydrazinylidene]-N-phenylbutanamide
CID 141011644

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid;3-oxo-N-phenylbutanamide?
The IUPAC name of 2-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid;3-oxo-N-phenylbutanamide (CID 162243082) is 2-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid;3-oxo-N-phenylbutanamide.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid;3-oxo-N-phenylbutanamide?
The canonical SMILES for 2-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid;3-oxo-N-phenylbutanamide is CC(=O)CC(=O)Nc1ccccc1.COc1ccc(-n2nc(C)c(C(=O)O)n2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid;3-oxo-N-phenylbutanamide?
The InChIKey is ZWYUHTAJZQCKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3.C10H11NO2/c1-7-10(11(15)16)13-14(12-7)8-3-5-9(17-2)6-4-8;1-8(12)7-10(13)11-9-5-3-2-4-6-9/h3-6H,1-2H3,(H,15,16);2-6H,7H2,1H3,(H,11,13).
What are the key properties of 2-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid;3-oxo-N-phenylbutanamide?
2-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid;3-oxo-N-phenylbutanamide has a molecular weight of 410.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-methyltriazole-4-carboxylic acid;3-oxo-N-phenylbutanamide is sourced from PubChem (CID 162243082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).