1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid

C13H17N3O2 — CID 113457829

IUPAC1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid
SMILESCC(n1nnc2c(C(=O)O)cccc21)C(C)(C)C
InChIInChI=1S/C13H17N3O2/c1-8(13(2,3)4)16-10-7-5-6-9(12(17)18)11(10)14-15-16/h5-8H,1-4H3,(H,17,18)
InChIKeyUTELFTBTQURYGH-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.74
Rot. Bonds2

About 1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid

1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid (PubChem CID 113457829) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid
PubChem CID113457829
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid
SMILESCC(n1nnc2c(C(=O)O)cccc21)C(C)(C)C
InChIInChI=1S/C13H17N3O2/c1-8(13(2,3)4)16-10-7-5-6-9(12(17)18)11(10)14-15-16/h5-8H,1-4H3,(H,17,18)
InChIKeyUTELFTBTQURYGH-UHFFFAOYSA-N
XLogP2.74
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-propan-2-ylbenzotriazole-4-carboxylic acid
CID 83832712
1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid
CID 113331993
1-(1-piperidin-1-ylpropan-2-yl)benzotriazole-4-carboxylic acid
CID 115541776
1-chlorobenzotriazole-4-carboxylic acid
CID 19818323
1-hydroxybenzotriazole-4-carboxylic acid
CID 22610969
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzotriazole-4-carboxylic acid
CID 115541595
1-(3,3-dimethylbutan-2-yl)benzotriazole
CID 175055537
1-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid
CID 115541866
1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid
CID 115541794
1-(2-methyl-2-methylsulfonylpropyl)benzotriazole-4-carboxylic acid
CID 115541966
2-tert-butyl-1-(3-methylbutan-2-yl)benzimidazole-4-carboxylic acid
CID 115542872
1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
CID 115541691

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid?
The IUPAC name of 1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid (CID 113457829) is 1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid?
The canonical SMILES for 1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid is CC(n1nnc2c(C(=O)O)cccc21)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid?
The InChIKey is UTELFTBTQURYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8(13(2,3)4)16-10-7-5-6-9(12(17)18)11(10)14-15-16/h5-8H,1-4H3,(H,17,18).
What are the key properties of 1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid?
1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid has a molecular weight of 247.30 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid is sourced from PubChem (CID 113457829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).