11-benzyl-3-methylsulfinyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepine

C19H17N3OS — CID 21323446

IUPAC11-benzyl-3-methylsulfinyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepine
SMILESCS(=O)c1nnc2n1C=Cc1ccccc1C2Cc1ccccc1
InChIInChI=1S/C19H17N3OS/c1-24(23)19-21-20-18-17(13-14-7-3-2-4-8-14)16-10-6-5-9-15(16)11-12-22(18)19/h2-12,17H,13H2,1H3
InChIKeyYUOCULWMIQANGM-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.33
Rot. Bonds3

About 11-benzyl-3-methylsulfinyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepine

11-benzyl-3-methylsulfinyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepine (PubChem CID 21323446) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 11-benzyl-3-methylsulfinyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepine.

Molecular Properties

Compound Name11-benzyl-3-methylsulfinyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepine
PubChem CID21323446
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name11-benzyl-3-methylsulfinyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepine
SMILESCS(=O)c1nnc2n1C=Cc1ccccc1C2Cc1ccccc1
InChIInChI=1S/C19H17N3OS/c1-24(23)19-21-20-18-17(13-14-7-3-2-4-8-14)16-10-6-5-9-15(16)11-12-22(18)19/h2-12,17H,13H2,1H3
InChIKeyYUOCULWMIQANGM-UHFFFAOYSA-N
XLogP3.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-benzyl-3-methylsulfinyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepine 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 11-benzyl-3-methylsulfinyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepine?
The IUPAC name of 11-benzyl-3-methylsulfinyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepine (CID 21323446) is 11-benzyl-3-methylsulfinyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepine.
What is the SMILES notation for 11-benzyl-3-methylsulfinyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepine?
The canonical SMILES for 11-benzyl-3-methylsulfinyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepine is CS(=O)c1nnc2n1C=Cc1ccccc1C2Cc1ccccc1.
What is the InChIKey of 11-benzyl-3-methylsulfinyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepine?
The InChIKey is YUOCULWMIQANGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-24(23)19-21-20-18-17(13-14-7-3-2-4-8-14)16-10-6-5-9-15(16)11-12-22(18)19/h2-12,17H,13H2,1H3.
What are the key properties of 11-benzyl-3-methylsulfinyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepine?
11-benzyl-3-methylsulfinyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepine has a molecular weight of 335.43 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-3-methylsulfinyl-11H-[1,2,4]triazolo[3,4-b][3]benzazepine is sourced from PubChem (CID 21323446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).