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

C11H8N4S — CID 62781146

IUPAC4-quinolin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1-c1cnc2ccccc2c1
InChIInChI=1S/C11H8N4S/c16-11-14-13-7-15(11)9-5-8-3-1-2-4-10(8)12-6-9/h1-7H,(H,14,16)
InChIKeyVZDLLHZTVWATAD-UHFFFAOYSA-N
MW228.28 g/mol
LogP2.48
Rot. Bonds1

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

4-quinolin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 62781146) has the molecular formula C11H8N4S and a molecular weight of 228.28 g/mol. Its IUPAC name is 4-quinolin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-quinolin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID62781146
Molecular FormulaC11H8N4S
Molecular Weight228.28 g/mol
Exact Mass228.05
IUPAC Name4-quinolin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1-c1cnc2ccccc2c1
InChIInChI=1S/C11H8N4S/c16-11-14-13-7-15(11)9-5-8-3-1-2-4-10(8)12-6-9/h1-7H,(H,14,16)
InChIKeyVZDLLHZTVWATAD-UHFFFAOYSA-N
XLogP2.48
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 52.48
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 4-quinolin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-quinolin-3-yl-1H-1,2,4-triazole-5-thione (CID 62781146) is 4-quinolin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-quinolin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-quinolin-3-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1-c1cnc2ccccc2c1.
What is the InChIKey of 4-quinolin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is VZDLLHZTVWATAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4S/c16-11-14-13-7-15(11)9-5-8-3-1-2-4-10(8)12-6-9/h1-7H,(H,14,16).
What are the key properties of 4-quinolin-3-yl-1H-1,2,4-triazole-5-thione?
4-quinolin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 228.28 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-quinolin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62781146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).