4-methyl-3-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline

C12H15N3O3S — CID 116632637

IUPAC4-methyl-3-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(N)cc1-c1nc(C(C)S(C)(=O)=O)no1
InChIInChI=1S/C12H15N3O3S/c1-7-4-5-9(13)6-10(7)12-14-11(15-18-12)8(2)19(3,16)17/h4-6,8H,13H2,1-3H3
InChIKeyPEZAZSCAQDXYMA-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.73
Rot. Bonds3

About 4-methyl-3-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline

4-methyl-3-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116632637) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-methyl-3-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-methyl-3-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116632637
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name4-methyl-3-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(N)cc1-c1nc(C(C)S(C)(=O)=O)no1
InChIInChI=1S/C12H15N3O3S/c1-7-4-5-9(13)6-10(7)12-14-11(15-18-12)8(2)19(3,16)17/h4-6,8H,13H2,1-3H3
InChIKeyPEZAZSCAQDXYMA-UHFFFAOYSA-N
XLogP1.73
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811747
4-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116632760
5-bromo-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116632791
2-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136751281
2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136955102
5-fluoro-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136790013
4-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 63654204
4-fluoro-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 60836239
1-[5-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 63049853
4-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 63654384
N-methyl-4-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116632658
3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 81261221

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-methyl-3-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 116632637) is 4-methyl-3-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-methyl-3-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-methyl-3-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline is Cc1ccc(N)cc1-c1nc(C(C)S(C)(=O)=O)no1.
What is the InChIKey of 4-methyl-3-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is PEZAZSCAQDXYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-7-4-5-9(13)6-10(7)12-14-11(15-18-12)8(2)19(3,16)17/h4-6,8H,13H2,1-3H3.
What are the key properties of 4-methyl-3-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline?
4-methyl-3-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 281.34 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116632637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).