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

C12H15N3OS — CID 79206531

IUPAC3-[5-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCSc1ccc(-c2nc(CCCN)no2)cc1
InChIInChI=1S/C12H15N3OS/c1-17-10-6-4-9(5-7-10)12-14-11(15-16-12)3-2-8-13/h4-7H,2-3,8,13H2,1H3
InChIKeyZWXZXUXNIPBKFT-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.35
Rot. Bonds5

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

3-[5-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (PubChem CID 79206531) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-[5-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
PubChem CID79206531
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name3-[5-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
SMILESCSc1ccc(-c2nc(CCCN)no2)cc1
InChIInChI=1S/C12H15N3OS/c1-17-10-6-4-9(5-7-10)12-14-11(15-16-12)3-2-8-13/h4-7H,2-3,8,13H2,1H3
InChIKeyZWXZXUXNIPBKFT-UHFFFAOYSA-N
XLogP2.35
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The IUPAC name of 3-[5-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine (CID 79206531) is 3-[5-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The canonical SMILES for 3-[5-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is CSc1ccc(-c2nc(CCCN)no2)cc1.
What is the InChIKey of 3-[5-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
The InChIKey is ZWXZXUXNIPBKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-17-10-6-4-9(5-7-10)12-14-11(15-16-12)3-2-8-13/h4-7H,2-3,8,13H2,1H3.
What are the key properties of 3-[5-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine?
3-[5-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine has a molecular weight of 249.34 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine is sourced from PubChem (CID 79206531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).