5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid

C12H21N3O3 — CID 114496872

IUPAC5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
SMILESCCC(C)(O)Cn1nnc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C12H21N3O3/c1-6-12(5,18)7-15-9(11(2,3)4)8(10(16)17)13-14-15/h18H,6-7H2,1-5H3,(H,16,17)
InChIKeyRHKJLCYZAXNXPY-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.43
Rot. Bonds4

About 5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid

5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid (PubChem CID 114496872) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
PubChem CID114496872
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
SMILESCCC(C)(O)Cn1nnc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C12H21N3O3/c1-6-12(5,18)7-15-9(11(2,3)4)8(10(16)17)13-14-15/h18H,6-7H2,1-5H3,(H,16,17)
InChIKeyRHKJLCYZAXNXPY-UHFFFAOYSA-N
XLogP1.43
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-hydroxy-2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 114496876
5-(difluoromethyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644776
5-tert-butyl-1-heptyltriazole-4-carboxylic acid
CID 62059786
5-(4-fluorophenyl)-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 102644347
5-tert-butyl-1-[2-(dimethylamino)ethyl]triazole-4-carboxylic acid
CID 62059302
1-(2-acetamidoethyl)-5-tert-butyltriazole-4-carboxylic acid
CID 62058960
5-tert-butyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylic acid
CID 62059141
1-(2-hydroxy-2,3-dimethylbutyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642787
1,5-ditert-butyltriazole-4-carboxylic acid
CID 103482127
5-ethyl-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylic acid
CID 62060604
5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052608
5-tert-butyl-1-(pyrazin-2-ylmethyl)triazole-4-carboxylic acid
CID 62058969

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid (CID 114496872) is 5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid is CCC(C)(O)Cn1nnc(C(=O)O)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid?
The InChIKey is RHKJLCYZAXNXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-6-12(5,18)7-15-9(11(2,3)4)8(10(16)17)13-14-15/h18H,6-7H2,1-5H3,(H,16,17).
What are the key properties of 5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid?
5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid has a molecular weight of 255.32 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid is sourced from PubChem (CID 114496872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).