5-quinolin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione

C11H8N4S — CID 3007103

IUPAC5-quinolin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccnc3ccccc23)[nH][nH]1
InChIInChI=1S/C11H8N4S/c16-11-13-10(14-15-11)8-5-6-12-9-4-2-1-3-7(8)9/h1-6H,(H2,13,14,15,16)
InChIKeyOXHJNEQUQRCQLW-UHFFFAOYSA-N
MW228.28 g/mol
LogP2.68
Rot. Bonds1

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

5-quinolin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 3007103) has the molecular formula C11H8N4S and a molecular weight of 228.28 g/mol. Its IUPAC name is 5-quinolin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-quinolin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID3007103
Molecular FormulaC11H8N4S
Molecular Weight228.28 g/mol
Exact Mass228.05
IUPAC Name5-quinolin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccnc3ccccc23)[nH][nH]1
InChIInChI=1S/C11H8N4S/c16-11-13-10(14-15-11)8-5-6-12-9-4-2-1-3-7(8)9/h1-6H,(H2,13,14,15,16)
InChIKeyOXHJNEQUQRCQLW-UHFFFAOYSA-N
XLogP2.68
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 52.68
H-Bond Donors ≤ 52
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-quinolin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-quinolin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione (CID 3007103) is 5-quinolin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-quinolin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-quinolin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2ccnc3ccccc23)[nH][nH]1.
What is the InChIKey of 5-quinolin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is OXHJNEQUQRCQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4S/c16-11-13-10(14-15-11)8-5-6-12-9-4-2-1-3-7(8)9/h1-6H,(H2,13,14,15,16).
What are the key properties of 5-quinolin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione?
5-quinolin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 228.28 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-quinolin-4-yl-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 3007103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).