2H-benzotriazole-4,7-diol

C6H5N3O2 — CID 166611118

IUPAC2H-benzotriazole-4,7-diol
SMILESOc1ccc(O)c2n[nH]nc12
InChIInChI=1S/C6H5N3O2/c10-3-1-2-4(11)6-5(3)7-9-8-6/h1-2,10-11H,(H,7,8,9)
InChIKeyHUBWREIDGPUPJT-UHFFFAOYSA-N
MW151.12 g/mol
LogP0.37
Rot. Bonds

About 2H-benzotriazole-4,7-diol

2H-benzotriazole-4,7-diol (PubChem CID 166611118) has the molecular formula C6H5N3O2 and a molecular weight of 151.12 g/mol. Its IUPAC name is 2H-benzotriazole-4,7-diol.

Molecular Properties

Compound Name2H-benzotriazole-4,7-diol
PubChem CID166611118
Molecular FormulaC6H5N3O2
Molecular Weight151.12 g/mol
Exact Mass151.04
IUPAC Name2H-benzotriazole-4,7-diol
SMILESOc1ccc(O)c2n[nH]nc12
InChIInChI=1S/C6H5N3O2/c10-3-1-2-4(11)6-5(3)7-9-8-6/h1-2,10-11H,(H,7,8,9)
InChIKeyHUBWREIDGPUPJT-UHFFFAOYSA-N
XLogP0.37
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2H-benzotriazole-4,7-diol 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-4,7-diol?
The IUPAC name of 2H-benzotriazole-4,7-diol (CID 166611118) is 2H-benzotriazole-4,7-diol.
What is the SMILES notation for 2H-benzotriazole-4,7-diol?
The canonical SMILES for 2H-benzotriazole-4,7-diol is Oc1ccc(O)c2n[nH]nc12.
What is the InChIKey of 2H-benzotriazole-4,7-diol?
The InChIKey is HUBWREIDGPUPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O2/c10-3-1-2-4(11)6-5(3)7-9-8-6/h1-2,10-11H,(H,7,8,9).
What are the key properties of 2H-benzotriazole-4,7-diol?
2H-benzotriazole-4,7-diol has a molecular weight of 151.12 g/mol, XLogP of 0.37, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole-4,7-diol is sourced from PubChem (CID 166611118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).