2H-benzotriazole-5-carbaldehyde

C7H5N3O — CID 11600692

IUPAC2H-benzotriazole-5-carbaldehyde
SMILESO=Cc1ccc2n[nH]nc2c1
InChIInChI=1S/C7H5N3O/c11-4-5-1-2-6-7(3-5)9-10-8-6/h1-4H,(H,8,9,10)
InChIKeyGJBWJHRJXRTAIC-UHFFFAOYSA-N
MW147.14 g/mol
LogP0.77
Rot. Bonds1

About 2H-benzotriazole-5-carbaldehyde

2H-benzotriazole-5-carbaldehyde (PubChem CID 11600692) has the molecular formula C7H5N3O and a molecular weight of 147.14 g/mol. Its IUPAC name is 2H-benzotriazole-5-carbaldehyde.

Molecular Properties

Compound Name2H-benzotriazole-5-carbaldehyde
PubChem CID11600692
Molecular FormulaC7H5N3O
Molecular Weight147.14 g/mol
Exact Mass147.04
IUPAC Name2H-benzotriazole-5-carbaldehyde
SMILESO=Cc1ccc2n[nH]nc2c1
InChIInChI=1S/C7H5N3O/c11-4-5-1-2-6-7(3-5)9-10-8-6/h1-4H,(H,8,9,10)
InChIKeyGJBWJHRJXRTAIC-UHFFFAOYSA-N
XLogP0.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.14
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2H-benzotriazole-5-carbaldehyde 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 2H-benzotriazole-5-carbaldehyde?
The IUPAC name of 2H-benzotriazole-5-carbaldehyde (CID 11600692) is 2H-benzotriazole-5-carbaldehyde.
What is the SMILES notation for 2H-benzotriazole-5-carbaldehyde?
The canonical SMILES for 2H-benzotriazole-5-carbaldehyde is O=Cc1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole-5-carbaldehyde?
The InChIKey is GJBWJHRJXRTAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O/c11-4-5-1-2-6-7(3-5)9-10-8-6/h1-4H,(H,8,9,10).
What are the key properties of 2H-benzotriazole-5-carbaldehyde?
2H-benzotriazole-5-carbaldehyde has a molecular weight of 147.14 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole-5-carbaldehyde is sourced from PubChem (CID 11600692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).