(5-propyl-1,2,4-oxadiazol-3-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanamine

C13H14F3N3OS — CID 43559499

IUPAC(5-propyl-1,2,4-oxadiazol-3-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanamine
SMILESCCCc1nc(C(N)c2ccc(SC(F)(F)F)cc2)no1
InChIInChI=1S/C13H14F3N3OS/c1-2-3-10-18-12(19-20-10)11(17)8-4-6-9(7-5-8)21-13(14,15)16/h4-7,11H,2-3,17H2,1H3
InChIKeyVTKNQANLKLIPCW-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.68
Rot. Bonds5

About (5-propyl-1,2,4-oxadiazol-3-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanamine

(5-propyl-1,2,4-oxadiazol-3-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanamine (PubChem CID 43559499) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is (5-propyl-1,2,4-oxadiazol-3-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound Name(5-propyl-1,2,4-oxadiazol-3-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanamine
PubChem CID43559499
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name(5-propyl-1,2,4-oxadiazol-3-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanamine
SMILESCCCc1nc(C(N)c2ccc(SC(F)(F)F)cc2)no1
InChIInChI=1S/C13H14F3N3OS/c1-2-3-10-18-12(19-20-10)11(17)8-4-6-9(7-5-8)21-13(14,15)16/h4-7,11H,2-3,17H2,1H3
InChIKeyVTKNQANLKLIPCW-UHFFFAOYSA-N
XLogP3.68
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-propyl-1,2,4-oxadiazol-3-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanamine?
The IUPAC name of (5-propyl-1,2,4-oxadiazol-3-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanamine (CID 43559499) is (5-propyl-1,2,4-oxadiazol-3-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanamine.
What is the SMILES notation for (5-propyl-1,2,4-oxadiazol-3-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanamine?
The canonical SMILES for (5-propyl-1,2,4-oxadiazol-3-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanamine is CCCc1nc(C(N)c2ccc(SC(F)(F)F)cc2)no1.
What is the InChIKey of (5-propyl-1,2,4-oxadiazol-3-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanamine?
The InChIKey is VTKNQANLKLIPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-2-3-10-18-12(19-20-10)11(17)8-4-6-9(7-5-8)21-13(14,15)16/h4-7,11H,2-3,17H2,1H3.
What are the key properties of (5-propyl-1,2,4-oxadiazol-3-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanamine?
(5-propyl-1,2,4-oxadiazol-3-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanamine has a molecular weight of 317.34 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propyl-1,2,4-oxadiazol-3-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 43559499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).