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

C6H4N4OS — CID 174923688

IUPAC5-(1H-pyrazol-5-yl)-1,3,4-oxadiazole-2-carbothialdehyde
SMILESS=Cc1nnc(-c2ccn[nH]2)o1
InChIInChI=1S/C6H4N4OS/c12-3-5-9-10-6(11-5)4-1-2-7-8-4/h1-3H,(H,7,8)
InChIKeyMWBAPDWVJZXESE-UHFFFAOYSA-N
MW180.19 g/mol
LogP0.81
Rot. Bonds2

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

5-(1H-pyrazol-5-yl)-1,3,4-oxadiazole-2-carbothialdehyde (PubChem CID 174923688) has the molecular formula C6H4N4OS and a molecular weight of 180.19 g/mol. Its IUPAC name is 5-(1H-pyrazol-5-yl)-1,3,4-oxadiazole-2-carbothialdehyde.

Molecular Properties

Compound Name5-(1H-pyrazol-5-yl)-1,3,4-oxadiazole-2-carbothialdehyde
PubChem CID174923688
Molecular FormulaC6H4N4OS
Molecular Weight180.19 g/mol
Exact Mass180.01
IUPAC Name5-(1H-pyrazol-5-yl)-1,3,4-oxadiazole-2-carbothialdehyde
SMILESS=Cc1nnc(-c2ccn[nH]2)o1
InChIInChI=1S/C6H4N4OS/c12-3-5-9-10-6(11-5)4-1-2-7-8-4/h1-3H,(H,7,8)
InChIKeyMWBAPDWVJZXESE-UHFFFAOYSA-N
XLogP0.81
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyrazol-5-yl)-1,3,4-oxadiazole-2-carbothialdehyde?
The IUPAC name of 5-(1H-pyrazol-5-yl)-1,3,4-oxadiazole-2-carbothialdehyde (CID 174923688) is 5-(1H-pyrazol-5-yl)-1,3,4-oxadiazole-2-carbothialdehyde.
What is the SMILES notation for 5-(1H-pyrazol-5-yl)-1,3,4-oxadiazole-2-carbothialdehyde?
The canonical SMILES for 5-(1H-pyrazol-5-yl)-1,3,4-oxadiazole-2-carbothialdehyde is S=Cc1nnc(-c2ccn[nH]2)o1.
What is the InChIKey of 5-(1H-pyrazol-5-yl)-1,3,4-oxadiazole-2-carbothialdehyde?
The InChIKey is MWBAPDWVJZXESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4OS/c12-3-5-9-10-6(11-5)4-1-2-7-8-4/h1-3H,(H,7,8).
What are the key properties of 5-(1H-pyrazol-5-yl)-1,3,4-oxadiazole-2-carbothialdehyde?
5-(1H-pyrazol-5-yl)-1,3,4-oxadiazole-2-carbothialdehyde has a molecular weight of 180.19 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrazol-5-yl)-1,3,4-oxadiazole-2-carbothialdehyde is sourced from PubChem (CID 174923688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).