5-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid

C11H18N4O3 — CID 55031457

IUPAC5-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCN(C)C(=O)Cn1nnc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C11H18N4O3/c1-11(2,3)9-8(10(17)18)12-13-15(9)6-7(16)14(4)5/h6H2,1-5H3,(H,17,18)
InChIKeyGUJIPJMPCZHREA-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.36
Rot. Bonds3

About 5-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid

5-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 55031457) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID55031457
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name5-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCN(C)C(=O)Cn1nnc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C11H18N4O3/c1-11(2,3)9-8(10(17)18)12-13-15(9)6-7(16)14(4)5/h6H2,1-5H3,(H,17,18)
InChIKeyGUJIPJMPCZHREA-UHFFFAOYSA-N
XLogP0.36
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid (CID 55031457) is 5-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid is CN(C)C(=O)Cn1nnc(C(=O)O)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is GUJIPJMPCZHREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-11(2,3)9-8(10(17)18)12-13-15(9)6-7(16)14(4)5/h6H2,1-5H3,(H,17,18).
What are the key properties of 5-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid?
5-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 55031457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).