4-[(4-methylphenyl)diazenyl]-2H-benzotriazol-5-ol

C13H11N5O — CID 135441716

IUPAC4-[(4-methylphenyl)diazenyl]-2H-benzotriazol-5-ol
SMILESCc1ccc(/N=N/c2c(O)ccc3n[nH]nc23)cc1
InChIInChI=1S/C13H11N5O/c1-8-2-4-9(5-3-8)14-16-13-11(19)7-6-10-12(13)17-18-15-10/h2-7,19H,1H3,(H,15,17,18)/b16-14+
InChIKeyLYJIGLUCSHCFJC-JQIJEIRASA-N
MW253.27 g/mol
LogP3.39
Rot. Bonds2

About 4-[(4-methylphenyl)diazenyl]-2H-benzotriazol-5-ol

4-[(4-methylphenyl)diazenyl]-2H-benzotriazol-5-ol (PubChem CID 135441716) has the molecular formula C13H11N5O and a molecular weight of 253.27 g/mol. Its IUPAC name is 4-[(4-methylphenyl)diazenyl]-2H-benzotriazol-5-ol.

Molecular Properties

Compound Name4-[(4-methylphenyl)diazenyl]-2H-benzotriazol-5-ol
PubChem CID135441716
Molecular FormulaC13H11N5O
Molecular Weight253.27 g/mol
Exact Mass253.10
IUPAC Name4-[(4-methylphenyl)diazenyl]-2H-benzotriazol-5-ol
SMILESCc1ccc(/N=N/c2c(O)ccc3n[nH]nc23)cc1
InChIInChI=1S/C13H11N5O/c1-8-2-4-9(5-3-8)14-16-13-11(19)7-6-10-12(13)17-18-15-10/h2-7,19H,1H3,(H,15,17,18)/b16-14+
InChIKeyLYJIGLUCSHCFJC-JQIJEIRASA-N
XLogP3.39
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)diazenyl]-2H-benzotriazol-5-ol?
The IUPAC name of 4-[(4-methylphenyl)diazenyl]-2H-benzotriazol-5-ol (CID 135441716) is 4-[(4-methylphenyl)diazenyl]-2H-benzotriazol-5-ol.
What is the SMILES notation for 4-[(4-methylphenyl)diazenyl]-2H-benzotriazol-5-ol?
The canonical SMILES for 4-[(4-methylphenyl)diazenyl]-2H-benzotriazol-5-ol is Cc1ccc(/N=N/c2c(O)ccc3n[nH]nc23)cc1.
What is the InChIKey of 4-[(4-methylphenyl)diazenyl]-2H-benzotriazol-5-ol?
The InChIKey is LYJIGLUCSHCFJC-JQIJEIRASA-N. The full InChI is InChI=1S/C13H11N5O/c1-8-2-4-9(5-3-8)14-16-13-11(19)7-6-10-12(13)17-18-15-10/h2-7,19H,1H3,(H,15,17,18)/b16-14+.
What are the key properties of 4-[(4-methylphenyl)diazenyl]-2H-benzotriazol-5-ol?
4-[(4-methylphenyl)diazenyl]-2H-benzotriazol-5-ol has a molecular weight of 253.27 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)diazenyl]-2H-benzotriazol-5-ol is sourced from PubChem (CID 135441716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).