5-[5-amino-1-(3,4-dimethylphenyl)pyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione

C13H13N5OS — CID 1449052

IUPAC5-[5-amino-1-(3,4-dimethylphenyl)pyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(-n2ncc(-c3n[nH]c(=S)o3)c2N)cc1C
InChIInChI=1S/C13H13N5OS/c1-7-3-4-9(5-8(7)2)18-11(14)10(6-15-18)12-16-17-13(20)19-12/h3-6H,14H2,1-2H3,(H,17,20)
InChIKeyOKHSTNRADUTOGJ-UHFFFAOYSA-N
MW287.35 g/mol
LogP2.78
Rot. Bonds2

About 5-[5-amino-1-(3,4-dimethylphenyl)pyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione

5-[5-amino-1-(3,4-dimethylphenyl)pyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 1449052) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is 5-[5-amino-1-(3,4-dimethylphenyl)pyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[5-amino-1-(3,4-dimethylphenyl)pyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID1449052
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Name5-[5-amino-1-(3,4-dimethylphenyl)pyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ccc(-n2ncc(-c3n[nH]c(=S)o3)c2N)cc1C
InChIInChI=1S/C13H13N5OS/c1-7-3-4-9(5-8(7)2)18-11(14)10(6-15-18)12-16-17-13(20)19-12/h3-6H,14H2,1-2H3,(H,17,20)
InChIKeyOKHSTNRADUTOGJ-UHFFFAOYSA-N
XLogP2.78
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
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 5-[5-amino-1-(3,4-dimethylphenyl)pyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[5-amino-1-(3,4-dimethylphenyl)pyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione (CID 1449052) is 5-[5-amino-1-(3,4-dimethylphenyl)pyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[5-amino-1-(3,4-dimethylphenyl)pyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[5-amino-1-(3,4-dimethylphenyl)pyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione is Cc1ccc(-n2ncc(-c3n[nH]c(=S)o3)c2N)cc1C.
What is the InChIKey of 5-[5-amino-1-(3,4-dimethylphenyl)pyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is OKHSTNRADUTOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-7-3-4-9(5-8(7)2)18-11(14)10(6-15-18)12-16-17-13(20)19-12/h3-6H,14H2,1-2H3,(H,17,20).
What are the key properties of 5-[5-amino-1-(3,4-dimethylphenyl)pyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[5-amino-1-(3,4-dimethylphenyl)pyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 287.35 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-1-(3,4-dimethylphenyl)pyrazol-4-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 1449052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).