3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid

C14H19N3O2 — CID 83143303

IUPAC3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid
SMILESCC(Cn1nnc2ccc(C(=O)O)cc21)C(C)(C)C
InChIInChI=1S/C14H19N3O2/c1-9(14(2,3)4)8-17-12-7-10(13(18)19)5-6-11(12)15-16-17/h5-7,9H,8H2,1-4H3,(H,18,19)
InChIKeyAXPLUIVDDMGAEN-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.81
Rot. Bonds3

About 3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid

3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid (PubChem CID 83143303) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid
PubChem CID83143303
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid
SMILESCC(Cn1nnc2ccc(C(=O)O)cc21)C(C)(C)C
InChIInChI=1S/C14H19N3O2/c1-9(14(2,3)4)8-17-12-7-10(13(18)19)5-6-11(12)15-16-17/h5-7,9H,8H2,1-4H3,(H,18,19)
InChIKeyAXPLUIVDDMGAEN-UHFFFAOYSA-N
XLogP2.81
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylpropyl)benzotriazole-5-carboxylic acid
CID 82784677
3-(2-phenylpropyl)benzotriazole-5-carboxylic acid
CID 104591637
3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid
CID 82771061
3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid
CID 82784076
2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid
CID 83142351
3-butan-2-ylbenzotriazole-5-carboxylic acid
CID 82784400
3-(4-methylpentan-2-yl)benzotriazole-5-carboxylic acid
CID 82784687
3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid
CID 82784475
3-(1-methoxy-3-methylbutan-2-yl)benzotriazole-5-carboxylic acid
CID 82783938
1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid
CID 113484146
3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid
CID 82784418
3-[3-oxo-3-(propylamino)propyl]benzotriazole-5-carboxylic acid
CID 82784141

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid (CID 83143303) is 3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid is CC(Cn1nnc2ccc(C(=O)O)cc21)C(C)(C)C.
What is the InChIKey of 3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid?
The InChIKey is AXPLUIVDDMGAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-9(14(2,3)4)8-17-12-7-10(13(18)19)5-6-11(12)15-16-17/h5-7,9H,8H2,1-4H3,(H,18,19).
What are the key properties of 3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid?
3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 83143303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).