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

C16H20N4OS — CID 864024

IUPAC2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C16H20N4OS/c1-16(2)9-11-7-5-6-8-12(11)14-17-18-15(20(14)16)22-10-13(21)19(3)4/h5-8H,9-10H2,1-4H3
InChIKeySINXFVWQJLFVHH-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.42
Rot. Bonds3

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

2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N,N-dimethylacetamide (PubChem CID 864024) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N,N-dimethylacetamide
PubChem CID864024
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C16H20N4OS/c1-16(2)9-11-7-5-6-8-12(11)14-17-18-15(20(14)16)22-10-13(21)19(3)4/h5-8H,9-10H2,1-4H3
InChIKeySINXFVWQJLFVHH-UHFFFAOYSA-N
XLogP2.42
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N,N-dimethylacetamide 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 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N,N-dimethylacetamide (CID 864024) is 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N,N-dimethylacetamide is CN(C)C(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2.
What is the InChIKey of 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N,N-dimethylacetamide?
The InChIKey is SINXFVWQJLFVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-16(2)9-11-7-5-6-8-12(11)14-17-18-15(20(14)16)22-10-13(21)19(3)4/h5-8H,9-10H2,1-4H3.
What are the key properties of 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N,N-dimethylacetamide?
2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N,N-dimethylacetamide has a molecular weight of 316.43 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N,N-dimethylacetamide is sourced from PubChem (CID 864024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).