4-methyl-3-[2-(4-methylphenyl)quinolin-4-yl]-1H-1,2,4-triazole-5-thione

C19H16N4S — CID 2554483

IUPAC4-methyl-3-[2-(4-methylphenyl)quinolin-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2cc(-c3n[nH]c(=S)n3C)c3ccccc3n2)cc1
InChIInChI=1S/C19H16N4S/c1-12-7-9-13(10-8-12)17-11-15(18-21-22-19(24)23(18)2)14-5-3-4-6-16(14)20-17/h3-11H,1-2H3,(H,22,24)
InChIKeyBGZSWNSEDYLNKW-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.67
Rot. Bonds2

About 4-methyl-3-[2-(4-methylphenyl)quinolin-4-yl]-1H-1,2,4-triazole-5-thione

4-methyl-3-[2-(4-methylphenyl)quinolin-4-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 2554483) has the molecular formula C19H16N4S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-methyl-3-[2-(4-methylphenyl)quinolin-4-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[2-(4-methylphenyl)quinolin-4-yl]-1H-1,2,4-triazole-5-thione
PubChem CID2554483
Molecular FormulaC19H16N4S
Molecular Weight332.43 g/mol
Exact Mass332.11
IUPAC Name4-methyl-3-[2-(4-methylphenyl)quinolin-4-yl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2cc(-c3n[nH]c(=S)n3C)c3ccccc3n2)cc1
InChIInChI=1S/C19H16N4S/c1-12-7-9-13(10-8-12)17-11-15(18-21-22-19(24)23(18)2)14-5-3-4-6-16(14)20-17/h3-11H,1-2H3,(H,22,24)
InChIKeyBGZSWNSEDYLNKW-UHFFFAOYSA-N
XLogP4.67
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.67
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-methyl-3-[2-(4-methylphenyl)quinolin-4-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[2-(4-methylphenyl)quinolin-4-yl]-1H-1,2,4-triazole-5-thione (CID 2554483) is 4-methyl-3-[2-(4-methylphenyl)quinolin-4-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[2-(4-methylphenyl)quinolin-4-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[2-(4-methylphenyl)quinolin-4-yl]-1H-1,2,4-triazole-5-thione is Cc1ccc(-c2cc(-c3n[nH]c(=S)n3C)c3ccccc3n2)cc1.
What is the InChIKey of 4-methyl-3-[2-(4-methylphenyl)quinolin-4-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BGZSWNSEDYLNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4S/c1-12-7-9-13(10-8-12)17-11-15(18-21-22-19(24)23(18)2)14-5-3-4-6-16(14)20-17/h3-11H,1-2H3,(H,22,24).
What are the key properties of 4-methyl-3-[2-(4-methylphenyl)quinolin-4-yl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[2-(4-methylphenyl)quinolin-4-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 332.43 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(4-methylphenyl)quinolin-4-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2554483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).