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

C15H12FN3OS — CID 43299044

IUPAC4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2nc(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C15H12FN3OS/c16-11-3-1-10(2-4-11)15-18-14(20-19-15)9-21-13-7-5-12(17)6-8-13/h1-8H,9,17H2
InChIKeyYWEWIWJHDMJLMU-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.75
Rot. Bonds4

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

4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline (PubChem CID 43299044) has the molecular formula C15H12FN3OS and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline
PubChem CID43299044
Molecular FormulaC15H12FN3OS
Molecular Weight301.35 g/mol
Exact Mass301.07
IUPAC Name4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2nc(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C15H12FN3OS/c16-11-3-1-10(2-4-11)15-18-14(20-19-15)9-21-13-7-5-12(17)6-8-13/h1-8H,9,17H2
InChIKeyYWEWIWJHDMJLMU-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 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline?
The IUPAC name of 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline (CID 43299044) is 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline.
What is the SMILES notation for 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline?
The canonical SMILES for 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline is Nc1ccc(SCc2nc(-c3ccc(F)cc3)no2)cc1.
What is the InChIKey of 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline?
The InChIKey is YWEWIWJHDMJLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3OS/c16-11-3-1-10(2-4-11)15-18-14(20-19-15)9-21-13-7-5-12(17)6-8-13/h1-8H,9,17H2.
What are the key properties of 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline?
4-[[3-(4-fluorophenyl)-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 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline is sourced from PubChem (CID 43299044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).