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

C18H14N4S — CID 758307

IUPAC4-benzyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc3ccccc3n2)n1Cc1ccccc1
InChIInChI=1S/C18H14N4S/c23-18-21-20-17(22(18)12-13-6-2-1-3-7-13)16-11-10-14-8-4-5-9-15(14)19-16/h1-11H,12H2,(H,21,23)
InChIKeyWKKGAWDDMRVQJC-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.20
Rot. Bonds3

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

4-benzyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 758307) has the molecular formula C18H14N4S and a molecular weight of 318.41 g/mol. Its IUPAC name is 4-benzyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID758307
Molecular FormulaC18H14N4S
Molecular Weight318.41 g/mol
Exact Mass318.09
IUPAC Name4-benzyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc3ccccc3n2)n1Cc1ccccc1
InChIInChI=1S/C18H14N4S/c23-18-21-20-17(22(18)12-13-6-2-1-3-7-13)16-11-10-14-8-4-5-9-15(14)19-16/h1-11H,12H2,(H,21,23)
InChIKeyWKKGAWDDMRVQJC-UHFFFAOYSA-N
XLogP4.20
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.20
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-benzyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione (CID 758307) is 4-benzyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccc3ccccc3n2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is WKKGAWDDMRVQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4S/c23-18-21-20-17(22(18)12-13-6-2-1-3-7-13)16-11-10-14-8-4-5-9-15(14)19-16/h1-11H,12H2,(H,21,23).
What are the key properties of 4-benzyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
4-benzyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 318.41 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 758307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).