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

C12H11N3OS — CID 2360761

IUPAC8-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione
SMILESCOc1ccc2c(C)cc3n[nH]c(=S)n3c2c1
InChIInChI=1S/C12H11N3OS/c1-7-5-11-13-14-12(17)15(11)10-6-8(16-2)3-4-9(7)10/h3-6H,1-2H3,(H,14,17)
InChIKeyPSFXBSNENTWMFO-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.86
Rot. Bonds1

About 8-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione

8-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione (PubChem CID 2360761) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 8-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione.

Molecular Properties

Compound Name8-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione
PubChem CID2360761
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name8-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione
SMILESCOc1ccc2c(C)cc3n[nH]c(=S)n3c2c1
InChIInChI=1S/C12H11N3OS/c1-7-5-11-13-14-12(17)15(11)10-6-8(16-2)3-4-9(7)10/h3-6H,1-2H3,(H,14,17)
InChIKeyPSFXBSNENTWMFO-UHFFFAOYSA-N
XLogP2.86
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.86
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 8-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
The IUPAC name of 8-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione (CID 2360761) is 8-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione.
What is the SMILES notation for 8-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
The canonical SMILES for 8-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione is COc1ccc2c(C)cc3n[nH]c(=S)n3c2c1.
What is the InChIKey of 8-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
The InChIKey is PSFXBSNENTWMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-7-5-11-13-14-12(17)15(11)10-6-8(16-2)3-4-9(7)10/h3-6H,1-2H3,(H,14,17).
What are the key properties of 8-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
8-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione has a molecular weight of 245.31 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-5-methyl-2H-[1,2,4]triazolo[4,3-a]quinoline-1-thione is sourced from PubChem (CID 2360761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).