5,10-dihydro-2H-[1,2,4]triazino[5,6-b]quinoline-3-thione

C10H8N4S — CID 71597250

IUPAC5,10-dihydro-2H-[1,2,4]triazino[5,6-b]quinoline-3-thione
SMILESS=c1nc2c(n[nH]1)Cc1ccccc1N2
InChIInChI=1S/C10H8N4S/c15-10-12-9-8(13-14-10)5-6-3-1-2-4-7(6)11-9/h1-4H,5H2,(H2,11,12,14,15)
InChIKeyXVQAIAUFSDRYIX-UHFFFAOYSA-N
MW216.27 g/mol
LogP2.18
Rot. Bonds

About 5,10-dihydro-2H-[1,2,4]triazino[5,6-b]quinoline-3-thione

5,10-dihydro-2H-[1,2,4]triazino[5,6-b]quinoline-3-thione (PubChem CID 71597250) has the molecular formula C10H8N4S and a molecular weight of 216.27 g/mol. Its IUPAC name is 5,10-dihydro-2H-[1,2,4]triazino[5,6-b]quinoline-3-thione.

Molecular Properties

Compound Name5,10-dihydro-2H-[1,2,4]triazino[5,6-b]quinoline-3-thione
PubChem CID71597250
Molecular FormulaC10H8N4S
Molecular Weight216.27 g/mol
Exact Mass216.05
IUPAC Name5,10-dihydro-2H-[1,2,4]triazino[5,6-b]quinoline-3-thione
SMILESS=c1nc2c(n[nH]1)Cc1ccccc1N2
InChIInChI=1S/C10H8N4S/c15-10-12-9-8(13-14-10)5-6-3-1-2-4-7(6)11-9/h1-4H,5H2,(H2,11,12,14,15)
InChIKeyXVQAIAUFSDRYIX-UHFFFAOYSA-N
XLogP2.18
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
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 5,10-dihydro-2H-[1,2,4]triazino[5,6-b]quinoline-3-thione?
The IUPAC name of 5,10-dihydro-2H-[1,2,4]triazino[5,6-b]quinoline-3-thione (CID 71597250) is 5,10-dihydro-2H-[1,2,4]triazino[5,6-b]quinoline-3-thione.
What is the SMILES notation for 5,10-dihydro-2H-[1,2,4]triazino[5,6-b]quinoline-3-thione?
The canonical SMILES for 5,10-dihydro-2H-[1,2,4]triazino[5,6-b]quinoline-3-thione is S=c1nc2c(n[nH]1)Cc1ccccc1N2.
What is the InChIKey of 5,10-dihydro-2H-[1,2,4]triazino[5,6-b]quinoline-3-thione?
The InChIKey is XVQAIAUFSDRYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4S/c15-10-12-9-8(13-14-10)5-6-3-1-2-4-7(6)11-9/h1-4H,5H2,(H2,11,12,14,15).
What are the key properties of 5,10-dihydro-2H-[1,2,4]triazino[5,6-b]quinoline-3-thione?
5,10-dihydro-2H-[1,2,4]triazino[5,6-b]quinoline-3-thione has a molecular weight of 216.27 g/mol, XLogP of 2.18, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dihydro-2H-[1,2,4]triazino[5,6-b]quinoline-3-thione is sourced from PubChem (CID 71597250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).