5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid

C16H18N4O3 — CID 94935426

IUPAC5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCc1cccc(C)c1NC(=O)Cn1nnc(C(=O)O)c1C1CC1
InChIInChI=1S/C16H18N4O3/c1-9-4-3-5-10(2)13(9)17-12(21)8-20-15(11-6-7-11)14(16(22)23)18-19-20/h3-5,11H,6-8H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyJGLMQCFMFKPMOB-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.11
Rot. Bonds5

About 5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid

5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 94935426) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is 5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID94935426
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCc1cccc(C)c1NC(=O)Cn1nnc(C(=O)O)c1C1CC1
InChIInChI=1S/C16H18N4O3/c1-9-4-3-5-10(2)13(9)17-12(21)8-20-15(11-6-7-11)14(16(22)23)18-19-20/h3-5,11H,6-8H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyJGLMQCFMFKPMOB-UHFFFAOYSA-N
XLogP2.11
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62055047
5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 94935481
1-(2-amino-2-oxoethyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 62053741
5-cyclopropyl-1-[2-(oxan-4-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 63099079
5-cyclopropyl-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210566
5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid
CID 82202481
5-cyclopropyl-1-[2-(2-methylphenoxy)ethyl]triazole-4-carboxylic acid
CID 62055783
5-cyclopropyl-1-ethyltriazole-4-carboxylic acid
CID 62055602
5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853713
5-cyclobutyl-1-[2-(cyclopentylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82202469
1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 800463
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 11930988

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid (CID 94935426) is 5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid is Cc1cccc(C)c1NC(=O)Cn1nnc(C(=O)O)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is JGLMQCFMFKPMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-9-4-3-5-10(2)13(9)17-12(21)8-20-15(11-6-7-11)14(16(22)23)18-19-20/h3-5,11H,6-8H2,1-2H3,(H,17,21)(H,22,23).
What are the key properties of 5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 94935426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).