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

C17H12N4S — CID 891988

IUPAC4-phenyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1ccccc1
InChIInChI=1S/C17H12N4S/c22-17-20-19-16(21(17)13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)18-15/h1-11H,(H,20,22)
InChIKeyPVOBXNIUEKHZNS-UHFFFAOYSA-N
MW304.38 g/mol
LogP4.15
Rot. Bonds2

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

4-phenyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 891988) has the molecular formula C17H12N4S and a molecular weight of 304.38 g/mol. Its IUPAC name is 4-phenyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID891988
Molecular FormulaC17H12N4S
Molecular Weight304.38 g/mol
Exact Mass304.08
IUPAC Name4-phenyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1ccccc1
InChIInChI=1S/C17H12N4S/c22-17-20-19-16(21(17)13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)18-15/h1-11H,(H,20,22)
InChIKeyPVOBXNIUEKHZNS-UHFFFAOYSA-N
XLogP4.15
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 54.15
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-phenyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione (CID 891988) is 4-phenyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccc3ccccc3n2)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is PVOBXNIUEKHZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4S/c22-17-20-19-16(21(17)13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)18-15/h1-11H,(H,20,22).
What are the key properties of 4-phenyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione?
4-phenyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 304.38 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 891988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).