4-propan-2-yl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione

C14H14N4S — CID 115390219

IUPAC4-propan-2-yl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2ccc3ncccc3c2)n[nH]c1=S
InChIInChI=1S/C14H14N4S/c1-9(2)18-13(16-17-14(18)19)11-5-6-12-10(8-11)4-3-7-15-12/h3-9H,1-2H3,(H,17,19)
InChIKeyDBMBZQDEBSXLBH-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.74
Rot. Bonds2

About 4-propan-2-yl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione

4-propan-2-yl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115390219) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 4-propan-2-yl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-propan-2-yl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione
PubChem CID115390219
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name4-propan-2-yl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2ccc3ncccc3c2)n[nH]c1=S
InChIInChI=1S/C14H14N4S/c1-9(2)18-13(16-17-14(18)19)11-5-6-12-10(8-11)4-3-7-15-12/h3-9H,1-2H3,(H,17,19)
InChIKeyDBMBZQDEBSXLBH-UHFFFAOYSA-N
XLogP3.74
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-propan-2-yl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

3-(3-hydroxy-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300569
3-(3-fluoro-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390189
6-(4-propan-2-yl-1,2,4-triazol-3-yl)quinoline
CID 115393947
6-(5-methyl-1H-1,2,4-triazol-3-yl)quinoline
CID 62875043
4-propan-2-yl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389976
4-propan-2-yl-3-(3-propoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 115390098
3-(3,5-dichlorophenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 113300145
6-(3-methylphenyl)quinoline
CID 4185278
3-quinolin-6-yl-1H-pyridazin-6-one
CID 106519623
1-methyl-2-quinolin-6-ylimidazol-4-ol
CID 106952318
6-(5-ethyl-1H-1,2,4-triazol-3-yl)quinoline
CID 62875217
6-(1H-azirin-2-yl)quinoline
CID 146540612

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-propan-2-yl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione (CID 115390219) is 4-propan-2-yl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-propan-2-yl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-propan-2-yl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(-c2ccc3ncccc3c2)n[nH]c1=S.
What is the InChIKey of 4-propan-2-yl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is DBMBZQDEBSXLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-9(2)18-13(16-17-14(18)19)11-5-6-12-10(8-11)4-3-7-15-12/h3-9H,1-2H3,(H,17,19).
What are the key properties of 4-propan-2-yl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione?
4-propan-2-yl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 270.36 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-quinolin-6-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).