1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid

C11H18N4O3 — CID 62058960

IUPAC1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid
SMILESCC(=O)NCCn1nnc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C11H18N4O3/c1-7(16)12-5-6-15-9(11(2,3)4)8(10(17)18)13-14-15/h5-6H2,1-4H3,(H,12,16)(H,17,18)
InChIKeyJZDBLQQEAQUUTL-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.41
Rot. Bonds4

About 1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid

1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid (PubChem CID 62058960) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid
PubChem CID62058960
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid
SMILESCC(=O)NCCn1nnc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C11H18N4O3/c1-7(16)12-5-6-15-9(11(2,3)4)8(10(17)18)13-14-15/h5-6H2,1-4H3,(H,12,16)(H,17,18)
InChIKeyJZDBLQQEAQUUTL-UHFFFAOYSA-N
XLogP0.41
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-1-heptyltriazole-4-carboxylic acid
CID 62059786
5-tert-butyl-1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid
CID 62059302
5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid
CID 62059141
1-(2-acetamidoethyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 102644290
5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 114496872
1-(2-acetamidoethyl)-5-(2,4-dimethyl-1,3-thiazol-5-yl)triazole-4-carboxylic acid
CID 103115359
5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052608
1,5-ditert-butyltriazole-4-carboxylic acid
CID 103482127
1-propyl-5-(trichloromethyl)triazole-4-carboxylic acid
CID 82204869
5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid
CID 62058969
5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid
CID 94945157
5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid
CID 55031458

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid (CID 62058960) is 1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid is CC(=O)NCCn1nnc(C(=O)O)c1C(C)(C)C.
What is the InChIKey of 1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid?
The InChIKey is JZDBLQQEAQUUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-7(16)12-5-6-15-9(11(2,3)4)8(10(17)18)13-14-15/h5-6H2,1-4H3,(H,12,16)(H,17,18).
What are the key properties of 1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid?
1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid is sourced from PubChem (CID 62058960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).