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

C11H10ClN3S — CID 3066659

IUPAC9-chloro-5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
SMILESCC1Cc2nncn2-c2cc(Cl)ccc2S1
InChIInChI=1S/C11H10ClN3S/c1-7-4-11-14-13-6-15(11)9-5-8(12)2-3-10(9)16-7/h2-3,5-7H,4H2,1H3
InChIKeyJILKNGNYROIKNR-UHFFFAOYSA-N
MW251.74 g/mol
LogP2.96
Rot. Bonds

About 9-chloro-5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine

9-chloro-5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine (PubChem CID 3066659) has the molecular formula C11H10ClN3S and a molecular weight of 251.74 g/mol. Its IUPAC name is 9-chloro-5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine.

Molecular Properties

Compound Name9-chloro-5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
PubChem CID3066659
Molecular FormulaC11H10ClN3S
Molecular Weight251.74 g/mol
Exact Mass251.03
IUPAC Name9-chloro-5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
SMILESCC1Cc2nncn2-c2cc(Cl)ccc2S1
InChIInChI=1S/C11H10ClN3S/c1-7-4-11-14-13-6-15(11)9-5-8(12)2-3-10(9)16-7/h2-3,5-7H,4H2,1H3
InChIKeyJILKNGNYROIKNR-UHFFFAOYSA-N
XLogP2.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-chloro-5-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 9-chloro-5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The IUPAC name of 9-chloro-5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine (CID 3066659) is 9-chloro-5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine.
What is the SMILES notation for 9-chloro-5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The canonical SMILES for 9-chloro-5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine is CC1Cc2nncn2-c2cc(Cl)ccc2S1.
What is the InChIKey of 9-chloro-5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The InChIKey is JILKNGNYROIKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3S/c1-7-4-11-14-13-6-15(11)9-5-8(12)2-3-10(9)16-7/h2-3,5-7H,4H2,1H3.
What are the key properties of 9-chloro-5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
9-chloro-5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine has a molecular weight of 251.74 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine is sourced from PubChem (CID 3066659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).