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

C11H20N4O2 — CID 62059302

IUPAC5-tert-butyl-1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid
SMILESCN(C)CCn1nnc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C11H20N4O2/c1-11(2,3)9-8(10(16)17)12-13-15(9)7-6-14(4)5/h6-7H2,1-5H3,(H,16,17)
InChIKeyAGJADTMLTNYADP-UHFFFAOYSA-N
MW240.31 g/mol
LogP0.84
Rot. Bonds4

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

5-tert-butyl-1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 62059302) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 5-tert-butyl-1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid
PubChem CID62059302
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Name5-tert-butyl-1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid
SMILESCN(C)CCn1nnc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C11H20N4O2/c1-11(2,3)9-8(10(16)17)12-13-15(9)7-6-14(4)5/h6-7H2,1-5H3,(H,16,17)
InChIKeyAGJADTMLTNYADP-UHFFFAOYSA-N
XLogP0.84
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 62059786
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5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid
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5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 114496872
5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
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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
3-tert-butyl-1-[2-(dimethylamino)ethyl]pyrazole-5-carboxylic acid
CID 66729253
5-tert-butyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylic acid
CID 55031458
1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645517

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid (CID 62059302) is 5-tert-butyl-1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid is CN(C)CCn1nnc(C(=O)O)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is AGJADTMLTNYADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-11(2,3)9-8(10(16)17)12-13-15(9)7-6-14(4)5/h6-7H2,1-5H3,(H,16,17).
What are the key properties of 5-tert-butyl-1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid?
5-tert-butyl-1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 240.31 g/mol, XLogP of 0.84, 4 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)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62059302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).