3-ethyl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione

C13H12N4S — CID 55115405

IUPAC3-ethyl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1-c1cnc2ccccc2c1
InChIInChI=1S/C13H12N4S/c1-2-12-15-16-13(18)17(12)10-7-9-5-3-4-6-11(9)14-8-10/h3-8H,2H2,1H3,(H,16,18)
InChIKeyAGWZKORWSQUIDH-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.04
Rot. Bonds2

About 3-ethyl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione

3-ethyl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 55115405) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-ethyl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID55115405
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name3-ethyl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1-c1cnc2ccccc2c1
InChIInChI=1S/C13H12N4S/c1-2-12-15-16-13(18)17(12)10-7-9-5-3-4-6-11(9)14-8-10/h3-8H,2H2,1H3,(H,16,18)
InChIKeyAGWZKORWSQUIDH-UHFFFAOYSA-N
XLogP3.04
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione (CID 55115405) is 3-ethyl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1-c1cnc2ccccc2c1.
What is the InChIKey of 3-ethyl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is AGWZKORWSQUIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-2-12-15-16-13(18)17(12)10-7-9-5-3-4-6-11(9)14-8-10/h3-8H,2H2,1H3,(H,16,18).
What are the key properties of 3-ethyl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione?
3-ethyl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 256.33 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55115405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).