5-[4-chloro-1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]-3H-1,3,4-oxadiazole-2-thione

C13H10Cl2N4OS — CID 139220559

IUPAC5-[4-chloro-1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCCc1nn(-c2ccc(Cl)cc2)c(-c2n[nH]c(=S)o2)c1Cl
InChIInChI=1S/C13H10Cl2N4OS/c1-2-9-10(15)11(12-16-17-13(21)20-12)19(18-9)8-5-3-7(14)4-6-8/h3-6H,2H2,1H3,(H,17,21)
InChIKeySKAULVNOPBDICP-UHFFFAOYSA-N
MW341.22 g/mol
LogP4.45
Rot. Bonds3

About 5-[4-chloro-1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]-3H-1,3,4-oxadiazole-2-thione

5-[4-chloro-1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 139220559) has the molecular formula C13H10Cl2N4OS and a molecular weight of 341.22 g/mol. Its IUPAC name is 5-[4-chloro-1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[4-chloro-1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID139220559
Molecular FormulaC13H10Cl2N4OS
Molecular Weight341.22 g/mol
Exact Mass340.00
IUPAC Name5-[4-chloro-1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCCc1nn(-c2ccc(Cl)cc2)c(-c2n[nH]c(=S)o2)c1Cl
InChIInChI=1S/C13H10Cl2N4OS/c1-2-9-10(15)11(12-16-17-13(21)20-12)19(18-9)8-5-3-7(14)4-6-8/h3-6H,2H2,1H3,(H,17,21)
InChIKeySKAULVNOPBDICP-UHFFFAOYSA-N
XLogP4.45
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(5-chloro-2-methylphenyl)-3H-1,3,4-oxadiazole-2-thione
CID 82882932
5-chloro-1-(4-chlorophenyl)-3-ethylpyrazole-4-carbaldehyde
CID 43145573
5-(5-ethyl-1H-pyrazol-3-yl)-3H-1,3,4-oxadiazole-2-thione
CID 23006789
5-(3-chloro-4-fluorophenyl)-3H-1,3,4-oxadiazole-2-thione
CID 82878925
[1-(4-chlorophenyl)-5-ethylpyrazol-3-yl]methanamine
CID 115041268
5-[4-ethyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82428596
5-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3H-1,3,4-thiadiazole-2-thione
CID 15883081
6-methyl-1-phenyl-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyridazin-4-one
CID 82419820
1-(4-chlorophenyl)-4-ethyl-3,5-dimethylpyrazole
CID 50888250
5-(4-chloroanilino)-3H-1,3,4-oxadiazole-2-thione
CID 11138881
5-[4-ethyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82428238
1-(4-chlorophenyl)-3-propyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3930780

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[4-chloro-1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (CID 139220559) is 5-[4-chloro-1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[4-chloro-1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[4-chloro-1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is CCc1nn(-c2ccc(Cl)cc2)c(-c2n[nH]c(=S)o2)c1Cl.
What is the InChIKey of 5-[4-chloro-1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is SKAULVNOPBDICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4OS/c1-2-9-10(15)11(12-16-17-13(21)20-12)19(18-9)8-5-3-7(14)4-6-8/h3-6H,2H2,1H3,(H,17,21).
What are the key properties of 5-[4-chloro-1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[4-chloro-1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 341.22 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-1-(4-chlorophenyl)-3-ethylpyrazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 139220559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).