5-(8-methoxy-2-methylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione

C13H12N4OS — CID 82449670

IUPAC5-(8-methoxy-2-methylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1cccc2c(-c3nc(=S)[nH][nH]3)cc(C)nc12
InChIInChI=1S/C13H12N4OS/c1-7-6-9(12-15-13(19)17-16-12)8-4-3-5-10(18-2)11(8)14-7/h3-6H,1-2H3,(H2,15,16,17,19)
InChIKeyXMYOLJXWHLPXCU-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.00
Rot. Bonds2

About 5-(8-methoxy-2-methylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(8-methoxy-2-methylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82449670) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 5-(8-methoxy-2-methylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(8-methoxy-2-methylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82449670
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name5-(8-methoxy-2-methylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1cccc2c(-c3nc(=S)[nH][nH]3)cc(C)nc12
InChIInChI=1S/C13H12N4OS/c1-7-6-9(12-15-13(19)17-16-12)8-4-3-5-10(18-2)11(8)14-7/h3-6H,1-2H3,(H2,15,16,17,19)
InChIKeyXMYOLJXWHLPXCU-UHFFFAOYSA-N
XLogP3.00
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.00
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-(8-methoxy-2-methylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(8-methoxy-2-methylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 82449670) is 5-(8-methoxy-2-methylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(8-methoxy-2-methylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(8-methoxy-2-methylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione is COc1cccc2c(-c3nc(=S)[nH][nH]3)cc(C)nc12.
What is the InChIKey of 5-(8-methoxy-2-methylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is XMYOLJXWHLPXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-7-6-9(12-15-13(19)17-16-12)8-4-3-5-10(18-2)11(8)14-7/h3-6H,1-2H3,(H2,15,16,17,19).
What are the key properties of 5-(8-methoxy-2-methylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(8-methoxy-2-methylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 272.33 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-methoxy-2-methylquinolin-4-yl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82449670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).