3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one

C17H17N3O3 — CID 51086563

IUPAC3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc(C)cc1C(O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C17H17N3O3/c1-11-7-8-16(23-2)13(9-11)15(21)10-20-17(22)12-5-3-4-6-14(12)18-19-20/h3-9,15,21H,10H2,1-2H3
InChIKeyGUJDSQPUPREJCW-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.84
Rot. Bonds4

About 3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one

3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one (PubChem CID 51086563) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one
PubChem CID51086563
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccc(C)cc1C(O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C17H17N3O3/c1-11-7-8-16(23-2)13(9-11)15(21)10-20-17(22)12-5-3-4-6-14(12)18-19-20/h3-9,15,21H,10H2,1-2H3
InChIKeyGUJDSQPUPREJCW-UHFFFAOYSA-N
XLogP1.84
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one 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 3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one (CID 51086563) is 3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one is COc1ccc(C)cc1C(O)Cn1nnc2ccccc2c1=O.
What is the InChIKey of 3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is GUJDSQPUPREJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-11-7-8-16(23-2)13(9-11)15(21)10-20-17(22)12-5-3-4-6-14(12)18-19-20/h3-9,15,21H,10H2,1-2H3.
What are the key properties of 3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one?
3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 311.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 51086563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).