2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline

C12H15N3OS — CID 79147101

IUPAC2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline
SMILESCCc1nc(CSc2cccc(C)c2N)no1
InChIInChI=1S/C12H15N3OS/c1-3-11-14-10(15-16-11)7-17-9-6-4-5-8(2)12(9)13/h4-6H,3,7,13H2,1-2H3
InChIKeyYHGCHMKXDUIUKB-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.81
Rot. Bonds4

About 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline

2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline (PubChem CID 79147101) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline.

Molecular Properties

Compound Name2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline
PubChem CID79147101
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline
SMILESCCc1nc(CSc2cccc(C)c2N)no1
InChIInChI=1S/C12H15N3OS/c1-3-11-14-10(15-16-11)7-17-9-6-4-5-8(2)12(9)13/h4-6H,3,7,13H2,1-2H3
InChIKeyYHGCHMKXDUIUKB-UHFFFAOYSA-N
XLogP2.81
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline?
The IUPAC name of 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline (CID 79147101) is 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline.
What is the SMILES notation for 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline?
The canonical SMILES for 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline is CCc1nc(CSc2cccc(C)c2N)no1.
What is the InChIKey of 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline?
The InChIKey is YHGCHMKXDUIUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-3-11-14-10(15-16-11)7-17-9-6-4-5-8(2)12(9)13/h4-6H,3,7,13H2,1-2H3.
What are the key properties of 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline?
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline has a molecular weight of 249.34 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline is sourced from PubChem (CID 79147101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).