5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione

C11H9N3S — CID 700904

IUPAC5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione
SMILESCc1cc2n[nH]c(=S)n2c2ccccc12
InChIInChI=1S/C11H9N3S/c1-7-6-10-12-13-11(15)14(10)9-5-3-2-4-8(7)9/h2-6H,1H3,(H,13,15)
InChIKeyVSUPYSJUZGXREB-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.85
Rot. Bonds

About 5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione

5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione (PubChem CID 700904) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is 5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione.

Molecular Properties

Compound Name5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione
PubChem CID700904
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione
SMILESCc1cc2n[nH]c(=S)n2c2ccccc12
InChIInChI=1S/C11H9N3S/c1-7-6-10-12-13-11(15)14(10)9-5-3-2-4-8(7)9/h2-6H,1H3,(H,13,15)
InChIKeyVSUPYSJUZGXREB-UHFFFAOYSA-N
XLogP2.85
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
The IUPAC name of 5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione (CID 700904) is 5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione.
What is the SMILES notation for 5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
The canonical SMILES for 5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione is Cc1cc2n[nH]c(=S)n2c2ccccc12.
What is the InChIKey of 5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
The InChIKey is VSUPYSJUZGXREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c1-7-6-10-12-13-11(15)14(10)9-5-3-2-4-8(7)9/h2-6H,1H3,(H,13,15).
What are the key properties of 5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione has a molecular weight of 215.28 g/mol, XLogP of 2.85, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione is sourced from PubChem (CID 700904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).