2-(benzotriazol-1-ylmethyl)-6-methylphenol

C14H13N3O — CID 3696191

IUPAC2-(benzotriazol-1-ylmethyl)-6-methylphenol
SMILESCc1cccc(Cn2nnc3ccccc32)c1O
InChIInChI=1S/C14H13N3O/c1-10-5-4-6-11(14(10)18)9-17-13-8-3-2-7-12(13)15-16-17/h2-8,18H,9H2,1H3
InChIKeyGGGXIGXWRPBMFD-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.49
Rot. Bonds2

About 2-(benzotriazol-1-ylmethyl)-6-methylphenol

2-(benzotriazol-1-ylmethyl)-6-methylphenol (PubChem CID 3696191) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-(benzotriazol-1-ylmethyl)-6-methylphenol.

Molecular Properties

Compound Name2-(benzotriazol-1-ylmethyl)-6-methylphenol
PubChem CID3696191
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name2-(benzotriazol-1-ylmethyl)-6-methylphenol
SMILESCc1cccc(Cn2nnc3ccccc32)c1O
InChIInChI=1S/C14H13N3O/c1-10-5-4-6-11(14(10)18)9-17-13-8-3-2-7-12(13)15-16-17/h2-8,18H,9H2,1H3
InChIKeyGGGXIGXWRPBMFD-UHFFFAOYSA-N
XLogP2.49
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(benzotriazol-1-ylmethyl)-6-methylphenol 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 2-(benzotriazol-1-ylmethyl)-6-methylphenol?
The IUPAC name of 2-(benzotriazol-1-ylmethyl)-6-methylphenol (CID 3696191) is 2-(benzotriazol-1-ylmethyl)-6-methylphenol.
What is the SMILES notation for 2-(benzotriazol-1-ylmethyl)-6-methylphenol?
The canonical SMILES for 2-(benzotriazol-1-ylmethyl)-6-methylphenol is Cc1cccc(Cn2nnc3ccccc32)c1O.
What is the InChIKey of 2-(benzotriazol-1-ylmethyl)-6-methylphenol?
The InChIKey is GGGXIGXWRPBMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-10-5-4-6-11(14(10)18)9-17-13-8-3-2-7-12(13)15-16-17/h2-8,18H,9H2,1H3.
What are the key properties of 2-(benzotriazol-1-ylmethyl)-6-methylphenol?
2-(benzotriazol-1-ylmethyl)-6-methylphenol has a molecular weight of 239.28 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-ylmethyl)-6-methylphenol is sourced from PubChem (CID 3696191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).