3-(2-methylpropylsulfanylmethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole

C12H18F3N3OS — CID 65138277

IUPAC3-(2-methylpropylsulfanylmethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCC(C)CSCc1noc(C2(C(F)(F)F)CCNC2)n1
InChIInChI=1S/C12H18F3N3OS/c1-8(2)5-20-6-9-17-10(19-18-9)11(12(13,14)15)3-4-16-7-11/h8,16H,3-7H2,1-2H3
InChIKeyAOVLMMASTIUJPA-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.75
Rot. Bonds5

About 3-(2-methylpropylsulfanylmethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole

3-(2-methylpropylsulfanylmethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 65138277) has the molecular formula C12H18F3N3OS and a molecular weight of 309.36 g/mol. Its IUPAC name is 3-(2-methylpropylsulfanylmethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methylpropylsulfanylmethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID65138277
Molecular FormulaC12H18F3N3OS
Molecular Weight309.36 g/mol
Exact Mass309.11
IUPAC Name3-(2-methylpropylsulfanylmethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCC(C)CSCc1noc(C2(C(F)(F)F)CCNC2)n1
InChIInChI=1S/C12H18F3N3OS/c1-8(2)5-20-6-9-17-10(19-18-9)11(12(13,14)15)3-4-16-7-11/h8,16H,3-7H2,1-2H3
InChIKeyAOVLMMASTIUJPA-UHFFFAOYSA-N
XLogP2.75
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylsulfanylmethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methylpropylsulfanylmethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole (CID 65138277) is 3-(2-methylpropylsulfanylmethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methylpropylsulfanylmethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methylpropylsulfanylmethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole is CC(C)CSCc1noc(C2(C(F)(F)F)CCNC2)n1.
What is the InChIKey of 3-(2-methylpropylsulfanylmethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is AOVLMMASTIUJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3OS/c1-8(2)5-20-6-9-17-10(19-18-9)11(12(13,14)15)3-4-16-7-11/h8,16H,3-7H2,1-2H3.
What are the key properties of 3-(2-methylpropylsulfanylmethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole?
3-(2-methylpropylsulfanylmethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 309.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfanylmethyl)-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 65138277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).