3-fluoro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline

C15H12FN3OS — CID 43303594

IUPAC3-fluoro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2nc(-c3ccccc3)no2)c(F)c1
InChIInChI=1S/C15H12FN3OS/c16-12-8-11(17)6-7-13(12)21-9-14-18-15(19-20-14)10-4-2-1-3-5-10/h1-8H,9,17H2
InChIKeyLIYMCZZQARTEKW-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.75
Rot. Bonds4

About 3-fluoro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline

3-fluoro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (PubChem CID 43303594) has the molecular formula C15H12FN3OS and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-fluoro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
PubChem CID43303594
Molecular FormulaC15H12FN3OS
Molecular Weight301.35 g/mol
Exact Mass301.07
IUPAC Name3-fluoro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2nc(-c3ccccc3)no2)c(F)c1
InChIInChI=1S/C15H12FN3OS/c16-12-8-11(17)6-7-13(12)21-9-14-18-15(19-20-14)10-4-2-1-3-5-10/h1-8H,9,17H2
InChIKeyLIYMCZZQARTEKW-UHFFFAOYSA-N
XLogP3.75
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (CID 43303594) is 3-fluoro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is Nc1ccc(SCc2nc(-c3ccccc3)no2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The InChIKey is LIYMCZZQARTEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3OS/c16-12-8-11(17)6-7-13(12)21-9-14-18-15(19-20-14)10-4-2-1-3-5-10/h1-8H,9,17H2.
What are the key properties of 3-fluoro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
3-fluoro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline has a molecular weight of 301.35 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43303594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).