3-ethylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline

C14H17N3S — CID 864026

IUPAC3-ethylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCCSc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C14H17N3S/c1-4-18-13-16-15-12-11-8-6-5-7-10(11)9-14(2,3)17(12)13/h5-8H,4,9H2,1-3H3
InChIKeyALFVWHLPHYTHLG-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.35
Rot. Bonds2

About 3-ethylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline

3-ethylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 864026) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 3-ethylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name3-ethylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID864026
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name3-ethylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCCSc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIInChI=1S/C14H17N3S/c1-4-18-13-16-15-12-11-8-6-5-7-10(11)9-14(2,3)17(12)13/h5-8H,4,9H2,1-3H3
InChIKeyALFVWHLPHYTHLG-UHFFFAOYSA-N
XLogP3.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-ethylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline 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 3-ethylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 3-ethylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (CID 864026) is 3-ethylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 3-ethylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 3-ethylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is CCSc1nnc2n1C(C)(C)Cc1ccccc1-2.
What is the InChIKey of 3-ethylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is ALFVWHLPHYTHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-4-18-13-16-15-12-11-8-6-5-7-10(11)9-14(2,3)17(12)13/h5-8H,4,9H2,1-3H3.
What are the key properties of 3-ethylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
3-ethylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 259.38 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 864026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).