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

C12H14FN3OS — CID 9170755

IUPAC3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(SCc2cccc(F)c2)o1
InChIInChI=1S/C12H14FN3OS/c13-10-4-1-3-9(7-10)8-18-12-16-15-11(17-12)5-2-6-14/h1,3-4,7H,2,5-6,8,14H2
InChIKeyMJNWREWWRYCEOG-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.39
Rot. Bonds6

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

3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine (PubChem CID 9170755) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
PubChem CID9170755
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(SCc2cccc(F)c2)o1
InChIInChI=1S/C12H14FN3OS/c13-10-4-1-3-9(7-10)8-18-12-16-15-11(17-12)5-2-6-14/h1,3-4,7H,2,5-6,8,14H2
InChIKeyMJNWREWWRYCEOG-UHFFFAOYSA-N
XLogP2.39
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine (CID 9170755) is 3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine is NCCCc1nnc(SCc2cccc(F)c2)o1.
What is the InChIKey of 3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The InChIKey is MJNWREWWRYCEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c13-10-4-1-3-9(7-10)8-18-12-16-15-11(17-12)5-2-6-14/h1,3-4,7H,2,5-6,8,14H2.
What are the key properties of 3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine has a molecular weight of 267.33 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 9170755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).