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

C13H12N4S — CID 46238049

IUPAC2,4-dimethyl-5-quinolin-2-yl-1,2,4-triazole-3-thione
SMILESCn1nc(-c2ccc3ccccc3n2)n(C)c1=S
InChIInChI=1S/C13H12N4S/c1-16-12(15-17(2)13(16)18)11-8-7-9-5-3-4-6-10(9)14-11/h3-8H,1-2H3
InChIKeyYHKMGDMBQAGFJR-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.70
Rot. Bonds1

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

2,4-dimethyl-5-quinolin-2-yl-1,2,4-triazole-3-thione (PubChem CID 46238049) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2,4-dimethyl-5-quinolin-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2,4-dimethyl-5-quinolin-2-yl-1,2,4-triazole-3-thione
PubChem CID46238049
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name2,4-dimethyl-5-quinolin-2-yl-1,2,4-triazole-3-thione
SMILESCn1nc(-c2ccc3ccccc3n2)n(C)c1=S
InChIInChI=1S/C13H12N4S/c1-16-12(15-17(2)13(16)18)11-8-7-9-5-3-4-6-10(9)14-11/h3-8H,1-2H3
InChIKeyYHKMGDMBQAGFJR-UHFFFAOYSA-N
XLogP2.70
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(1,3,5-trimethylpyrazol-4-yl)quinoline
CID 123470704
4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389712
4-propan-2-yl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389976
2-(4-phenyl-1,2,4-triazol-3-yl)quinoline
CID 115393314
2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]quinoline
CID 115395568
2-(2-methylcyclopenten-1-yl)quinoline
CID 70989557
2-[5-(methoxymethoxy)-1,3-dimethylpyrazol-4-yl]quinoline
CID 54258111
2-(4-quinolin-2-yl-1H-pyrrol-3-yl)quinoline
CID 54524072
2-(5-quinolin-2-yltetrazol-1-yl)ethanamine
CID 63222687
5-(3-fluorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione
CID 25431
2-(1-tert-butylpyrazol-3-yl)quinoline
CID 134280816
iridium;tris(2-phenylquinoline)
CID 122129463

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-quinolin-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2,4-dimethyl-5-quinolin-2-yl-1,2,4-triazole-3-thione (CID 46238049) is 2,4-dimethyl-5-quinolin-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2,4-dimethyl-5-quinolin-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2,4-dimethyl-5-quinolin-2-yl-1,2,4-triazole-3-thione is Cn1nc(-c2ccc3ccccc3n2)n(C)c1=S.
What is the InChIKey of 2,4-dimethyl-5-quinolin-2-yl-1,2,4-triazole-3-thione?
The InChIKey is YHKMGDMBQAGFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-16-12(15-17(2)13(16)18)11-8-7-9-5-3-4-6-10(9)14-11/h3-8H,1-2H3.
What are the key properties of 2,4-dimethyl-5-quinolin-2-yl-1,2,4-triazole-3-thione?
2,4-dimethyl-5-quinolin-2-yl-1,2,4-triazole-3-thione has a molecular weight of 256.33 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-quinolin-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 46238049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).