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5-(4-Isothiocyanophenyl)-3-(2-thienyl)-1,2,4-oxadiazole

HCID 21390700
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

Standard SMILES
S=C=Nc1ccc(-c2nc(-c3cccs3)no2)cc1
InChIKey
OFRCSWGCWRBKSU-UHFFFAOYSA-N
Molecular formula
C13H7N3OS2
Average molar mass
285.3 g/mol

Names & identifiers

Preferred name
5-(4-Isothiocyanophenyl)-3-(2-thienyl)-1,2,4-oxadiazole
IUPAC
5-(4-isothiocyanatophenyl)-3-thiophen-2-yl-1,2,4-oxadiazole

Names & synonyms

CHEMBL21557SCHEMBL11726837OFRCSWGCWRBKSU-UHFFFAOYSA-N5-(4-isothiocyanophenyl)-3-(2-thienyl)-1,2,4-oxadiazole

Database identifiers

PubChem CID
21390700
ChEMBL
CHEMBL21557

Properties

Computed structural properties

XLogP
4.6
Topological polar surface area
112 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
3
Heavy atoms
19
Formal charge
0
Complexity
354

Related reactions

3 records
New reaction record
HRID 462173 reaction equation
HRID 462173As productuspto-grants-1977_12
HRID 1555095 reaction equation
HRID 1555095As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)
HRID 2397863 reaction equation
HRID 2397863As productuspto-grants-1977_05

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes