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

C13H11N3OS — CID 704098

IUPAC3-(furan-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3ccco3)n[nH]c2=S)cc1
InChIInChI=1S/C13H11N3OS/c1-9-4-6-10(7-5-9)16-12(14-15-13(16)18)11-3-2-8-17-11/h2-8H,1H3,(H,15,18)
InChIKeyLNAPTKKFFQVWLE-UHFFFAOYSA-N
MW257.32 g/mol
LogP3.50
Rot. Bonds2

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

3-(furan-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 704098) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID704098
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name3-(furan-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(-c3ccco3)n[nH]c2=S)cc1
InChIInChI=1S/C13H11N3OS/c1-9-4-6-10(7-5-9)16-12(14-15-13(16)18)11-3-2-8-17-11/h2-8H,1H3,(H,15,18)
InChIKeyLNAPTKKFFQVWLE-UHFFFAOYSA-N
XLogP3.50
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 53.50
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-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 704098) is 3-(furan-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(-c3ccco3)n[nH]c2=S)cc1.
What is the InChIKey of 3-(furan-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LNAPTKKFFQVWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-9-4-6-10(7-5-9)16-12(14-15-13(16)18)11-3-2-8-17-11/h2-8H,1H3,(H,15,18).
What are the key properties of 3-(furan-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 257.32 g/mol, XLogP of 3.50, 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-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 704098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).