4-(4-methoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione

C13H11N5OS — CID 937249

IUPAC4-(4-methoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3cnccn3)n[nH]c2=S)cc1
InChIInChI=1S/C13H11N5OS/c1-19-10-4-2-9(3-5-10)18-12(16-17-13(18)20)11-8-14-6-7-15-11/h2-8H,1H3,(H,17,20)
InChIKeyFQVOLPMKOZHTMO-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.40
Rot. Bonds3

About 4-(4-methoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione

4-(4-methoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 937249) has the molecular formula C13H11N5OS and a molecular weight of 285.33 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID937249
Molecular FormulaC13H11N5OS
Molecular Weight285.33 g/mol
Exact Mass285.07
IUPAC Name4-(4-methoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3cnccn3)n[nH]c2=S)cc1
InChIInChI=1S/C13H11N5OS/c1-19-10-4-2-9(3-5-10)18-12(16-17-13(18)20)11-8-14-6-7-15-11/h2-8H,1H3,(H,17,20)
InChIKeyFQVOLPMKOZHTMO-UHFFFAOYSA-N
XLogP2.40
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-methoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione (CID 937249) is 4-(4-methoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-methoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(-c3cnccn3)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is FQVOLPMKOZHTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5OS/c1-19-10-4-2-9(3-5-10)18-12(16-17-13(18)20)11-8-14-6-7-15-11/h2-8H,1H3,(H,17,20).
What are the key properties of 4-(4-methoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione?
4-(4-methoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 285.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 937249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).