3-(2,8-dimethylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione

C15H16N4S — CID 82447844

IUPAC3-(2,8-dimethylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(C)nc3c(C)cccc23)n[nH]c1=S
InChIInChI=1S/C15H16N4S/c1-4-19-14(17-18-15(19)20)12-8-10(3)16-13-9(2)6-5-7-11(12)13/h5-8H,4H2,1-3H3,(H,18,20)
InChIKeyOXETZNIFAVEOQE-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.79
Rot. Bonds2

About 3-(2,8-dimethylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione

3-(2,8-dimethylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 82447844) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is 3-(2,8-dimethylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,8-dimethylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID82447844
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC Name3-(2,8-dimethylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(C)nc3c(C)cccc23)n[nH]c1=S
InChIInChI=1S/C15H16N4S/c1-4-19-14(17-18-15(19)20)12-8-10(3)16-13-9(2)6-5-7-11(12)13/h5-8H,4H2,1-3H3,(H,18,20)
InChIKeyOXETZNIFAVEOQE-UHFFFAOYSA-N
XLogP3.79
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(2,8-dimethylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione 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-(2,8-dimethylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,8-dimethylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 82447844) is 3-(2,8-dimethylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,8-dimethylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,8-dimethylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2cc(C)nc3c(C)cccc23)n[nH]c1=S.
What is the InChIKey of 3-(2,8-dimethylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is OXETZNIFAVEOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-4-19-14(17-18-15(19)20)12-8-10(3)16-13-9(2)6-5-7-11(12)13/h5-8H,4H2,1-3H3,(H,18,20).
What are the key properties of 3-(2,8-dimethylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(2,8-dimethylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 284.39 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,8-dimethylquinolin-4-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82447844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).