4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

C12H16N4OS — CID 65136886

IUPAC4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
SMILESCCC(C)SCc1noc(-c2ccnc(N)c2)n1
InChIInChI=1S/C12H16N4OS/c1-3-8(2)18-7-11-15-12(17-16-11)9-4-5-14-10(13)6-9/h4-6,8H,3,7H2,1-2H3,(H2,13,14)
InChIKeyPLFFTLGSUBVKFU-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.75
Rot. Bonds5

About 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine (PubChem CID 65136886) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
PubChem CID65136886
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
SMILESCCC(C)SCc1noc(-c2ccnc(N)c2)n1
InChIInChI=1S/C12H16N4OS/c1-3-8(2)18-7-11-15-12(17-16-11)9-4-5-14-10(13)6-9/h4-6,8H,3,7H2,1-2H3,(H2,13,14)
InChIKeyPLFFTLGSUBVKFU-UHFFFAOYSA-N
XLogP2.75
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine?
The IUPAC name of 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine (CID 65136886) is 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine.
What is the SMILES notation for 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine?
The canonical SMILES for 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine is CCC(C)SCc1noc(-c2ccnc(N)c2)n1.
What is the InChIKey of 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine?
The InChIKey is PLFFTLGSUBVKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-3-8(2)18-7-11-15-12(17-16-11)9-4-5-14-10(13)6-9/h4-6,8H,3,7H2,1-2H3,(H2,13,14).
What are the key properties of 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine?
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine has a molecular weight of 264.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 65136886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).