1-propan-2-ylbenzotriazole-4-carboxylic acid

C10H11N3O2 — CID 83832712

IUPAC1-propan-2-ylbenzotriazole-4-carboxylic acid
SMILESCC(C)n1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C10H11N3O2/c1-6(2)13-8-5-3-4-7(10(14)15)9(8)11-12-13/h3-6H,1-2H3,(H,14,15)
InChIKeyBYHZKPOCDBVWPI-UHFFFAOYSA-N
MW205.22 g/mol
LogP1.71
Rot. Bonds2

About 1-propan-2-ylbenzotriazole-4-carboxylic acid

1-propan-2-ylbenzotriazole-4-carboxylic acid (PubChem CID 83832712) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 1-propan-2-ylbenzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-ylbenzotriazole-4-carboxylic acid
PubChem CID83832712
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name1-propan-2-ylbenzotriazole-4-carboxylic acid
SMILESCC(C)n1nnc2c(C(=O)O)cccc21
InChIInChI=1S/C10H11N3O2/c1-6(2)13-8-5-3-4-7(10(14)15)9(8)11-12-13/h3-6H,1-2H3,(H,14,15)
InChIKeyBYHZKPOCDBVWPI-UHFFFAOYSA-N
XLogP1.71
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-propan-2-ylbenzotriazole-4-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

1-(3,3-dimethylbutan-2-yl)benzotriazole-4-carboxylic acid
CID 113457829
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-(1-cyclohexylpropyl)benzotriazole-4-carboxylic acid
CID 115541866
1-(1-thiophen-2-ylbutyl)benzotriazole-4-carboxylic acid
CID 115541794
1-(4-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
CID 115541691
1-(2-methylsulfanylphenyl)benzotriazole-4-carboxylic acid
CID 107645083
1-(2-methylcycloheptyl)benzotriazole-4-carboxylic acid
CID 115541950
1-(3-methoxy-3-oxopropyl)benzotriazole-4-carboxylic acid
CID 113331954

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylbenzotriazole-4-carboxylic acid?
The IUPAC name of 1-propan-2-ylbenzotriazole-4-carboxylic acid (CID 83832712) is 1-propan-2-ylbenzotriazole-4-carboxylic acid.
What is the SMILES notation for 1-propan-2-ylbenzotriazole-4-carboxylic acid?
The canonical SMILES for 1-propan-2-ylbenzotriazole-4-carboxylic acid is CC(C)n1nnc2c(C(=O)O)cccc21.
What is the InChIKey of 1-propan-2-ylbenzotriazole-4-carboxylic acid?
The InChIKey is BYHZKPOCDBVWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-6(2)13-8-5-3-4-7(10(14)15)9(8)11-12-13/h3-6H,1-2H3,(H,14,15).
What are the key properties of 1-propan-2-ylbenzotriazole-4-carboxylic acid?
1-propan-2-ylbenzotriazole-4-carboxylic acid has a molecular weight of 205.22 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylbenzotriazole-4-carboxylic acid is sourced from PubChem (CID 83832712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).