4-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethyl]morpholine

C18H24N4OS — CID 864011

IUPAC4-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethyl]morpholine
SMILESCC1(C)Cc2ccccc2-c2nnc(SCCN3CCOCC3)n21
InChIInChI=1S/C18H24N4OS/c1-18(2)13-14-5-3-4-6-15(14)16-19-20-17(22(16)18)24-12-9-21-7-10-23-11-8-21/h3-6H,7-13H2,1-2H3
InChIKeyJDEMNGFSZRRJEN-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.66
Rot. Bonds4

About 4-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethyl]morpholine

4-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethyl]morpholine (PubChem CID 864011) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 4-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethyl]morpholine
PubChem CID864011
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name4-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethyl]morpholine
SMILESCC1(C)Cc2ccccc2-c2nnc(SCCN3CCOCC3)n21
InChIInChI=1S/C18H24N4OS/c1-18(2)13-14-5-3-4-6-15(14)16-19-20-17(22(16)18)24-12-9-21-7-10-23-11-8-21/h3-6H,7-13H2,1-2H3
InChIKeyJDEMNGFSZRRJEN-UHFFFAOYSA-N
XLogP2.66
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethyl]morpholine 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 4-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethyl]morpholine?
The IUPAC name of 4-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethyl]morpholine (CID 864011) is 4-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethyl]morpholine?
The canonical SMILES for 4-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethyl]morpholine is CC1(C)Cc2ccccc2-c2nnc(SCCN3CCOCC3)n21.
What is the InChIKey of 4-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethyl]morpholine?
The InChIKey is JDEMNGFSZRRJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-18(2)13-14-5-3-4-6-15(14)16-19-20-17(22(16)18)24-12-9-21-7-10-23-11-8-21/h3-6H,7-13H2,1-2H3.
What are the key properties of 4-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethyl]morpholine?
4-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethyl]morpholine has a molecular weight of 344.48 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethyl]morpholine is sourced from PubChem (CID 864011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).