3-[2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline

C12H15N3OS — CID 115340260

IUPAC3-[2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESCSCc1noc(CCc2cccc(N)c2)n1
InChIInChI=1S/C12H15N3OS/c1-17-8-11-14-12(16-15-11)6-5-9-3-2-4-10(13)7-9/h2-4,7H,5-6,8,13H2,1H3
InChIKeyVAVRMXNUOYCKQN-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.30
Rot. Bonds5

About 3-[2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline

3-[2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (PubChem CID 115340260) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-[2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.

Molecular Properties

Compound Name3-[2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
PubChem CID115340260
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name3-[2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESCSCc1noc(CCc2cccc(N)c2)n1
InChIInChI=1S/C12H15N3OS/c1-17-8-11-14-12(16-15-11)6-5-9-3-2-4-10(13)7-9/h2-4,7H,5-6,8,13H2,1H3
InChIKeyVAVRMXNUOYCKQN-UHFFFAOYSA-N
XLogP2.30
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 115340356
5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 56648390
3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345616
3-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 116701865
3-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345653
2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61335871
3-[2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 115340180
5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 62694108
N-methyl-2-[5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 62365728
4-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63346150
3-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]aniline
CID 82469664
3-[2-(1,3-benzoxazol-2-yl)ethyl]aniline
CID 80502507

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The IUPAC name of 3-[2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (CID 115340260) is 3-[2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.
What is the SMILES notation for 3-[2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The canonical SMILES for 3-[2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is CSCc1noc(CCc2cccc(N)c2)n1.
What is the InChIKey of 3-[2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The InChIKey is VAVRMXNUOYCKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-17-8-11-14-12(16-15-11)6-5-9-3-2-4-10(13)7-9/h2-4,7H,5-6,8,13H2,1H3.
What are the key properties of 3-[2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
3-[2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline has a molecular weight of 249.34 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is sourced from PubChem (CID 115340260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).