1-[2-(2-methylphenoxy)ethoxy]-6-methylsulfonylbenzotriazole

C16H17N3O4S — CID 17404182

IUPAC1-[2-(2-methylphenoxy)ethoxy]-6-methylsulfonylbenzotriazole
SMILESCc1ccccc1OCCOn1nnc2ccc(S(C)(=O)=O)cc21
InChIInChI=1S/C16H17N3O4S/c1-12-5-3-4-6-16(12)22-9-10-23-19-15-11-13(24(2,20)21)7-8-14(15)17-18-19/h3-8,11H,9-10H2,1-2H3
InChIKeyGAIKWEJICSNZLE-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.65
Rot. Bonds6

About 1-[2-(2-methylphenoxy)ethoxy]-6-methylsulfonylbenzotriazole

1-[2-(2-methylphenoxy)ethoxy]-6-methylsulfonylbenzotriazole (PubChem CID 17404182) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-[2-(2-methylphenoxy)ethoxy]-6-methylsulfonylbenzotriazole.

Molecular Properties

Compound Name1-[2-(2-methylphenoxy)ethoxy]-6-methylsulfonylbenzotriazole
PubChem CID17404182
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name1-[2-(2-methylphenoxy)ethoxy]-6-methylsulfonylbenzotriazole
SMILESCc1ccccc1OCCOn1nnc2ccc(S(C)(=O)=O)cc21
InChIInChI=1S/C16H17N3O4S/c1-12-5-3-4-6-16(12)22-9-10-23-19-15-11-13(24(2,20)21)7-8-14(15)17-18-19/h3-8,11H,9-10H2,1-2H3
InChIKeyGAIKWEJICSNZLE-UHFFFAOYSA-N
XLogP1.65
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-(2-methylphenoxy)ethoxy]-6-methylsulfonylbenzotriazole 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 1-[2-(2-methylphenoxy)ethoxy]-6-methylsulfonylbenzotriazole?
The IUPAC name of 1-[2-(2-methylphenoxy)ethoxy]-6-methylsulfonylbenzotriazole (CID 17404182) is 1-[2-(2-methylphenoxy)ethoxy]-6-methylsulfonylbenzotriazole.
What is the SMILES notation for 1-[2-(2-methylphenoxy)ethoxy]-6-methylsulfonylbenzotriazole?
The canonical SMILES for 1-[2-(2-methylphenoxy)ethoxy]-6-methylsulfonylbenzotriazole is Cc1ccccc1OCCOn1nnc2ccc(S(C)(=O)=O)cc21.
What is the InChIKey of 1-[2-(2-methylphenoxy)ethoxy]-6-methylsulfonylbenzotriazole?
The InChIKey is GAIKWEJICSNZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-12-5-3-4-6-16(12)22-9-10-23-19-15-11-13(24(2,20)21)7-8-14(15)17-18-19/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 1-[2-(2-methylphenoxy)ethoxy]-6-methylsulfonylbenzotriazole?
1-[2-(2-methylphenoxy)ethoxy]-6-methylsulfonylbenzotriazole has a molecular weight of 347.40 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylphenoxy)ethoxy]-6-methylsulfonylbenzotriazole is sourced from PubChem (CID 17404182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).