3-(2-methylpropyl)benzotriazole-5-carboxylic acid

C11H13N3O2 — CID 82784677

IUPAC3-(2-methylpropyl)benzotriazole-5-carboxylic acid
SMILESCC(C)Cn1nnc2ccc(C(=O)O)cc21
InChIInChI=1S/C11H13N3O2/c1-7(2)6-14-10-5-8(11(15)16)3-4-9(10)12-13-14/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyGWBVIXVGYFUSOJ-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.79
Rot. Bonds3

About 3-(2-methylpropyl)benzotriazole-5-carboxylic acid

3-(2-methylpropyl)benzotriazole-5-carboxylic acid (PubChem CID 82784677) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(2-methylpropyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpropyl)benzotriazole-5-carboxylic acid
PubChem CID82784677
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name3-(2-methylpropyl)benzotriazole-5-carboxylic acid
SMILESCC(C)Cn1nnc2ccc(C(=O)O)cc21
InChIInChI=1S/C11H13N3O2/c1-7(2)6-14-10-5-8(11(15)16)3-4-9(10)12-13-14/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyGWBVIXVGYFUSOJ-UHFFFAOYSA-N
XLogP1.79
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2-methylpropyl)benzotriazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-phenylpropyl)benzotriazole-5-carboxylic acid
CID 104591637
3-(2,3,3-trimethylbutyl)benzotriazole-5-carboxylic acid
CID 83143303
3-(2-piperidin-1-ylpropyl)benzotriazole-5-carboxylic acid
CID 82771061
3-(4-methylpentan-2-yl)benzotriazole-5-carboxylic acid
CID 82784687
3-butan-2-ylbenzotriazole-5-carboxylic acid
CID 82784400
3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid
CID 82784076
3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid
CID 82784475
1-(2-methylsulfinylpropyl)benzotriazole-5-carboxylic acid
CID 113484146
3-(1,2-oxazol-5-ylmethyl)benzotriazole-5-carboxylic acid
CID 114186337
3-[(3,4-difluorophenyl)methyl]benzotriazole-5-carboxylic acid
CID 82770777
3-[(6-methyl-3-pyridinyl)methyl]benzotriazole-5-carboxylic acid
CID 82784418
2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid
CID 84796053

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 3-(2-methylpropyl)benzotriazole-5-carboxylic acid (CID 82784677) is 3-(2-methylpropyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-methylpropyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-(2-methylpropyl)benzotriazole-5-carboxylic acid is CC(C)Cn1nnc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(2-methylpropyl)benzotriazole-5-carboxylic acid?
The InChIKey is GWBVIXVGYFUSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-7(2)6-14-10-5-8(11(15)16)3-4-9(10)12-13-14/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-methylpropyl)benzotriazole-5-carboxylic acid?
3-(2-methylpropyl)benzotriazole-5-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82784677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).