3-(benzotriazol-1-yl)propanoic acid

C9H9N3O2 — CID 563218

IUPAC3-(benzotriazol-1-yl)propanoic acid
SMILESO=C(O)CCn1nnc2ccccc21
InChIInChI=1S/C9H9N3O2/c13-9(14)5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,5-6H2,(H,13,14)
InChIKeyNZNPMUUOXMZCBF-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.91
Rot. Bonds3

About 3-(benzotriazol-1-yl)propanoic acid

3-(benzotriazol-1-yl)propanoic acid (PubChem CID 563218) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)propanoic acid
PubChem CID563218
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name3-(benzotriazol-1-yl)propanoic acid
SMILESO=C(O)CCn1nnc2ccccc21
InChIInChI=1S/C9H9N3O2/c13-9(14)5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,5-6H2,(H,13,14)
InChIKeyNZNPMUUOXMZCBF-UHFFFAOYSA-N
XLogP0.91
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(benzotriazol-1-yl)propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)propanoic acid?
The IUPAC name of 3-(benzotriazol-1-yl)propanoic acid (CID 563218) is 3-(benzotriazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(benzotriazol-1-yl)propanoic acid?
The canonical SMILES for 3-(benzotriazol-1-yl)propanoic acid is O=C(O)CCn1nnc2ccccc21.
What is the InChIKey of 3-(benzotriazol-1-yl)propanoic acid?
The InChIKey is NZNPMUUOXMZCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c13-9(14)5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4H,5-6H2,(H,13,14).
What are the key properties of 3-(benzotriazol-1-yl)propanoic acid?
3-(benzotriazol-1-yl)propanoic acid has a molecular weight of 191.19 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)propanoic acid is sourced from PubChem (CID 563218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).