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

C12H14FN3OS — CID 43303997

IUPAC5-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCCCc1noc(CSc2ccc(F)cc2N)n1
InChIInChI=1S/C12H14FN3OS/c1-2-3-11-15-12(17-16-11)7-18-10-5-4-8(13)6-9(10)14/h4-6H,2-3,7,14H2,1H3
InChIKeyMLOGASBPRKZNBM-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.04
Rot. Bonds5

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

5-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (PubChem CID 43303997) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
PubChem CID43303997
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name5-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCCCc1noc(CSc2ccc(F)cc2N)n1
InChIInChI=1S/C12H14FN3OS/c1-2-3-11-15-12(17-16-11)7-18-10-5-4-8(13)6-9(10)14/h4-6H,2-3,7,14H2,1H3
InChIKeyMLOGASBPRKZNBM-UHFFFAOYSA-N
XLogP3.04
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.04
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 5-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 5-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (CID 43303997) is 5-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 5-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 5-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is CCCc1noc(CSc2ccc(F)cc2N)n1.
What is the InChIKey of 5-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The InChIKey is MLOGASBPRKZNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-2-3-11-15-12(17-16-11)7-18-10-5-4-8(13)6-9(10)14/h4-6H,2-3,7,14H2,1H3.
What are the key properties of 5-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
5-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline has a molecular weight of 267.33 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43303997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).