2-(5-aminobenzotriazol-2-yl)-4-methylphenol

C13H12N4O — CID 18668097

IUPAC2-(5-aminobenzotriazol-2-yl)-4-methylphenol
SMILESCc1ccc(O)c(-n2nc3ccc(N)cc3n2)c1
InChIInChI=1S/C13H12N4O/c1-8-2-5-13(18)12(6-8)17-15-10-4-3-9(14)7-11(10)16-17/h2-7,18H,14H2,1H3
InChIKeyDCJHWJKKYOMZKE-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.02
Rot. Bonds1

About 2-(5-aminobenzotriazol-2-yl)-4-methylphenol

2-(5-aminobenzotriazol-2-yl)-4-methylphenol (PubChem CID 18668097) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-(5-aminobenzotriazol-2-yl)-4-methylphenol.

Molecular Properties

Compound Name2-(5-aminobenzotriazol-2-yl)-4-methylphenol
PubChem CID18668097
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name2-(5-aminobenzotriazol-2-yl)-4-methylphenol
SMILESCc1ccc(O)c(-n2nc3ccc(N)cc3n2)c1
InChIInChI=1S/C13H12N4O/c1-8-2-5-13(18)12(6-8)17-15-10-4-3-9(14)7-11(10)16-17/h2-7,18H,14H2,1H3
InChIKeyDCJHWJKKYOMZKE-UHFFFAOYSA-N
XLogP2.02
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-aminobenzotriazol-2-yl)-4-methylphenol?
The IUPAC name of 2-(5-aminobenzotriazol-2-yl)-4-methylphenol (CID 18668097) is 2-(5-aminobenzotriazol-2-yl)-4-methylphenol.
What is the SMILES notation for 2-(5-aminobenzotriazol-2-yl)-4-methylphenol?
The canonical SMILES for 2-(5-aminobenzotriazol-2-yl)-4-methylphenol is Cc1ccc(O)c(-n2nc3ccc(N)cc3n2)c1.
What is the InChIKey of 2-(5-aminobenzotriazol-2-yl)-4-methylphenol?
The InChIKey is DCJHWJKKYOMZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-8-2-5-13(18)12(6-8)17-15-10-4-3-9(14)7-11(10)16-17/h2-7,18H,14H2,1H3.
What are the key properties of 2-(5-aminobenzotriazol-2-yl)-4-methylphenol?
2-(5-aminobenzotriazol-2-yl)-4-methylphenol has a molecular weight of 240.27 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminobenzotriazol-2-yl)-4-methylphenol is sourced from PubChem (CID 18668097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).