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

C12H14FN3OS — CID 66073010

IUPAC1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCCC(N)c1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C12H14FN3OS/c1-2-10(14)12-15-11(16-17-12)7-18-9-5-3-8(13)4-6-9/h3-6,10H,2,7,14H2,1H3
InChIKeyGMHYHXREZZIERN-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.91
Rot. Bonds5

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

1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 66073010) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID66073010
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCCC(N)c1nc(CSc2ccc(F)cc2)no1
InChIInChI=1S/C12H14FN3OS/c1-2-10(14)12-15-11(16-17-12)7-18-9-5-3-8(13)4-6-9/h3-6,10H,2,7,14H2,1H3
InChIKeyGMHYHXREZZIERN-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of 1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 66073010) is 1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for 1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for 1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine is CCC(N)c1nc(CSc2ccc(F)cc2)no1.
What is the InChIKey of 1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is GMHYHXREZZIERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-2-10(14)12-15-11(16-17-12)7-18-9-5-3-8(13)4-6-9/h3-6,10H,2,7,14H2,1H3.
What are the key properties of 1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine?
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 267.33 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 66073010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).