1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine

C11H11N3S — CID 3066656

IUPAC1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
SMILESCc1nnc2n1-c1ccccc1SCC2
InChIInChI=1S/C11H11N3S/c1-8-12-13-11-6-7-15-10-5-3-2-4-9(10)14(8)11/h2-5H,6-7H2,1H3
InChIKeyLLIXCRFYMATTKF-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.22
Rot. Bonds

About 1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine

1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine (PubChem CID 3066656) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine.

Molecular Properties

Compound Name1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
PubChem CID3066656
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
SMILESCc1nnc2n1-c1ccccc1SCC2
InChIInChI=1S/C11H11N3S/c1-8-12-13-11-6-7-15-10-5-3-2-4-9(10)14(8)11/h2-5H,6-7H2,1H3
InChIKeyLLIXCRFYMATTKF-UHFFFAOYSA-N
XLogP2.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine 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-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The IUPAC name of 1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine (CID 3066656) is 1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine.
What is the SMILES notation for 1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The canonical SMILES for 1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine is Cc1nnc2n1-c1ccccc1SCC2.
What is the InChIKey of 1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The InChIKey is LLIXCRFYMATTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c1-8-12-13-11-6-7-15-10-5-3-2-4-9(10)14(8)11/h2-5H,6-7H2,1H3.
What are the key properties of 1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine has a molecular weight of 217.30 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine is sourced from PubChem (CID 3066656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).