2-[1-(benzotriazol-1-yl)ethyl]-6-methylphenol

C15H15N3O — CID 3803619

IUPAC2-[1-(benzotriazol-1-yl)ethyl]-6-methylphenol
SMILESCc1cccc(C(C)n2nnc3ccccc32)c1O
InChIInChI=1S/C15H15N3O/c1-10-6-5-7-12(15(10)19)11(2)18-14-9-4-3-8-13(14)16-17-18/h3-9,11,19H,1-2H3
InChIKeyYYYBGGGFJNZMAQ-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.05
Rot. Bonds2

About 2-[1-(benzotriazol-1-yl)ethyl]-6-methylphenol

2-[1-(benzotriazol-1-yl)ethyl]-6-methylphenol (PubChem CID 3803619) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-[1-(benzotriazol-1-yl)ethyl]-6-methylphenol.

Molecular Properties

Compound Name2-[1-(benzotriazol-1-yl)ethyl]-6-methylphenol
PubChem CID3803619
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name2-[1-(benzotriazol-1-yl)ethyl]-6-methylphenol
SMILESCc1cccc(C(C)n2nnc3ccccc32)c1O
InChIInChI=1S/C15H15N3O/c1-10-6-5-7-12(15(10)19)11(2)18-14-9-4-3-8-13(14)16-17-18/h3-9,11,19H,1-2H3
InChIKeyYYYBGGGFJNZMAQ-UHFFFAOYSA-N
XLogP3.05
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzotriazol-1-yl)ethyl]-6-methylphenol?
The IUPAC name of 2-[1-(benzotriazol-1-yl)ethyl]-6-methylphenol (CID 3803619) is 2-[1-(benzotriazol-1-yl)ethyl]-6-methylphenol.
What is the SMILES notation for 2-[1-(benzotriazol-1-yl)ethyl]-6-methylphenol?
The canonical SMILES for 2-[1-(benzotriazol-1-yl)ethyl]-6-methylphenol is Cc1cccc(C(C)n2nnc3ccccc32)c1O.
What is the InChIKey of 2-[1-(benzotriazol-1-yl)ethyl]-6-methylphenol?
The InChIKey is YYYBGGGFJNZMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-10-6-5-7-12(15(10)19)11(2)18-14-9-4-3-8-13(14)16-17-18/h3-9,11,19H,1-2H3.
What are the key properties of 2-[1-(benzotriazol-1-yl)ethyl]-6-methylphenol?
2-[1-(benzotriazol-1-yl)ethyl]-6-methylphenol has a molecular weight of 253.31 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzotriazol-1-yl)ethyl]-6-methylphenol is sourced from PubChem (CID 3803619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).