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

C12H15FN3OS+ — CID 9170758

IUPAC3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propylazanium
SMILES[NH3+]CCCc1nnc(SCc2ccc(F)cc2)o1
InChIInChI=1S/C12H14FN3OS/c13-10-5-3-9(4-6-10)8-18-12-16-15-11(17-12)2-1-7-14/h3-6H,1-2,7-8,14H2/p+1
InChIKeyPLOZEAGDZOMDRO-UHFFFAOYSA-O
MW268.34 g/mol
LogP1.68
Rot. Bonds6

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

3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propylazanium (PubChem CID 9170758) has the molecular formula C12H15FN3OS+ and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propylazanium.

Molecular Properties

Compound Name3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propylazanium
PubChem CID9170758
Molecular FormulaC12H15FN3OS+
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propylazanium
SMILES[NH3+]CCCc1nnc(SCc2ccc(F)cc2)o1
InChIInChI=1S/C12H14FN3OS/c13-10-5-3-9(4-6-10)8-18-12-16-15-11(17-12)2-1-7-14/h3-6H,1-2,7-8,14H2/p+1
InChIKeyPLOZEAGDZOMDRO-UHFFFAOYSA-O
XLogP1.68
TPSA66.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propylazanium?
The IUPAC name of 3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propylazanium (CID 9170758) is 3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propylazanium.
What is the SMILES notation for 3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propylazanium?
The canonical SMILES for 3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propylazanium is [NH3+]CCCc1nnc(SCc2ccc(F)cc2)o1.
What is the InChIKey of 3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propylazanium?
The InChIKey is PLOZEAGDZOMDRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14FN3OS/c13-10-5-3-9(4-6-10)8-18-12-16-15-11(17-12)2-1-7-14/h3-6H,1-2,7-8,14H2/p+1.
What are the key properties of 3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propylazanium?
3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propylazanium has a molecular weight of 268.34 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propylazanium is sourced from PubChem (CID 9170758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).