3-(furan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

C12H9N3OS — CID 823751

IUPAC3-(furan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C12H9N3OS/c17-12-14-13-11(10-7-4-8-16-10)15(12)9-5-2-1-3-6-9/h1-8H,(H,14,17)
InChIKeyCNWLGJLWFORSRE-UHFFFAOYSA-N
MW243.29 g/mol
LogP3.19
Rot. Bonds2

About 3-(furan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(furan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 823751) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID823751
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name3-(furan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1-c1ccccc1
InChIInChI=1S/C12H9N3OS/c17-12-14-13-11(10-7-4-8-16-10)15(12)9-5-2-1-3-6-9/h1-8H,(H,14,17)
InChIKeyCNWLGJLWFORSRE-UHFFFAOYSA-N
XLogP3.19
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 53.19
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 3-(furan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 823751) is 3-(furan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccco2)n1-c1ccccc1.
What is the InChIKey of 3-(furan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CNWLGJLWFORSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS/c17-12-14-13-11(10-7-4-8-16-10)15(12)9-5-2-1-3-6-9/h1-8H,(H,14,17).
What are the key properties of 3-(furan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 243.29 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 823751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).