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

C7H8N4OS — CID 23006789

IUPAC5-(5-ethyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCCc1cc(-c2n[nH]c(=S)o2)n[nH]1
InChIInChI=1S/C7H8N4OS/c1-2-4-3-5(9-8-4)6-10-11-7(13)12-6/h3H,2H2,1H3,(H,8,9)(H,11,13)
InChIKeyCFBKYZBYGRVPNN-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.68
Rot. Bonds2

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

5-(5-ethyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 23006789) has the molecular formula C7H8N4OS and a molecular weight of 196.23 g/mol. Its IUPAC name is 5-(5-ethyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(5-ethyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID23006789
Molecular FormulaC7H8N4OS
Molecular Weight196.23 g/mol
Exact Mass196.04
IUPAC Name5-(5-ethyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCCc1cc(-c2n[nH]c(=S)o2)n[nH]1
InChIInChI=1S/C7H8N4OS/c1-2-4-3-5(9-8-4)6-10-11-7(13)12-6/h3H,2H2,1H3,(H,8,9)(H,11,13)
InChIKeyCFBKYZBYGRVPNN-UHFFFAOYSA-N
XLogP1.68
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.68
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-ethyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(5-ethyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione (CID 23006789) is 5-(5-ethyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(5-ethyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(5-ethyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione is CCc1cc(-c2n[nH]c(=S)o2)n[nH]1.
What is the InChIKey of 5-(5-ethyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is CFBKYZBYGRVPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS/c1-2-4-3-5(9-8-4)6-10-11-7(13)12-6/h3H,2H2,1H3,(H,8,9)(H,11,13).
What are the key properties of 5-(5-ethyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(5-ethyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 196.23 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 23006789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).