5-(5-methyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione

C6H6N4OS — CID 23006754

IUPAC5-(5-methyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cc(-c2n[nH]c(=S)o2)n[nH]1
InChIInChI=1S/C6H6N4OS/c1-3-2-4(8-7-3)5-9-10-6(12)11-5/h2H,1H3,(H,7,8)(H,10,12)
InChIKeyHEDQMMGMHIPENM-UHFFFAOYSA-N
MW182.21 g/mol
LogP1.43
Rot. Bonds1

About 5-(5-methyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione

5-(5-methyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 23006754) has the molecular formula C6H6N4OS and a molecular weight of 182.21 g/mol. Its IUPAC name is 5-(5-methyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(5-methyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID23006754
Molecular FormulaC6H6N4OS
Molecular Weight182.21 g/mol
Exact Mass182.03
IUPAC Name5-(5-methyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCc1cc(-c2n[nH]c(=S)o2)n[nH]1
InChIInChI=1S/C6H6N4OS/c1-3-2-4(8-7-3)5-9-10-6(12)11-5/h2H,1H3,(H,7,8)(H,10,12)
InChIKeyHEDQMMGMHIPENM-UHFFFAOYSA-N
XLogP1.43
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.21
LogP ≤ 51.43
H-Bond Donors ≤ 52
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 5-(5-methyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(5-methyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione (CID 23006754) is 5-(5-methyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(5-methyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(5-methyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione is Cc1cc(-c2n[nH]c(=S)o2)n[nH]1.
What is the InChIKey of 5-(5-methyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is HEDQMMGMHIPENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4OS/c1-3-2-4(8-7-3)5-9-10-6(12)11-5/h2H,1H3,(H,7,8)(H,10,12).
What are the key properties of 5-(5-methyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(5-methyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 182.21 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 23006754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).