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

C21H18N4S — CID 998960

IUPAC3-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n[nH]c1=S
InChIInChI=1S/C21H18N4S/c1-3-12-25-20(23-24-21(25)26)17-13-19(15-10-8-14(2)9-11-15)22-18-7-5-4-6-16(17)18/h3-11,13H,1,12H2,2H3,(H,24,26)
InChIKeyZXOWZIPIVCJZBG-UHFFFAOYSA-N
MW358.47 g/mol
LogP5.32
Rot. Bonds4

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

3-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 998960) has the molecular formula C21H18N4S and a molecular weight of 358.47 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID998960
Molecular FormulaC21H18N4S
Molecular Weight358.47 g/mol
Exact Mass358.13
IUPAC Name3-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n[nH]c1=S
InChIInChI=1S/C21H18N4S/c1-3-12-25-20(23-24-21(25)26)17-13-19(15-10-8-14(2)9-11-15)22-18-7-5-4-6-16(17)18/h3-11,13H,1,12H2,2H3,(H,24,26)
InChIKeyZXOWZIPIVCJZBG-UHFFFAOYSA-N
XLogP5.32
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 998960) is 3-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n[nH]c1=S.
What is the InChIKey of 3-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZXOWZIPIVCJZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4S/c1-3-12-25-20(23-24-21(25)26)17-13-19(15-10-8-14(2)9-11-15)22-18-7-5-4-6-16(17)18/h3-11,13H,1,12H2,2H3,(H,24,26).
What are the key properties of 3-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 358.47 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)quinolin-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 998960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).