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

C12H15N3O2S — CID 79823394

IUPAC4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-methoxyaniline
SMILESCCc1nc(CSc2ccc(N)cc2OC)no1
InChIInChI=1S/C12H15N3O2S/c1-3-12-14-11(15-17-12)7-18-10-5-4-8(13)6-9(10)16-2/h4-6H,3,7,13H2,1-2H3
InChIKeyJXMQTGZJOPUGOB-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.52
Rot. Bonds5

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

4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-methoxyaniline (PubChem CID 79823394) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-methoxyaniline
PubChem CID79823394
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-methoxyaniline
SMILESCCc1nc(CSc2ccc(N)cc2OC)no1
InChIInChI=1S/C12H15N3O2S/c1-3-12-14-11(15-17-12)7-18-10-5-4-8(13)6-9(10)16-2/h4-6H,3,7,13H2,1-2H3
InChIKeyJXMQTGZJOPUGOB-UHFFFAOYSA-N
XLogP2.52
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.52
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

4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-fluoroaniline
CID 114218156
4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-methylaniline
CID 114218157
3-methoxy-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79827133
3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 79822864
4-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 79527905
4-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methoxyaniline
CID 79823301
3-bromo-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 82841022
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline
CID 79147101
4-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 79141159
4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79141342
3-methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]aniline
CID 82893476
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209228

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-methoxyaniline?
The IUPAC name of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-methoxyaniline (CID 79823394) is 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-methoxyaniline.
What is the SMILES notation for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-methoxyaniline?
The canonical SMILES for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-methoxyaniline is CCc1nc(CSc2ccc(N)cc2OC)no1.
What is the InChIKey of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-methoxyaniline?
The InChIKey is JXMQTGZJOPUGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-3-12-14-11(15-17-12)7-18-10-5-4-8(13)6-9(10)16-2/h4-6H,3,7,13H2,1-2H3.
What are the key properties of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-methoxyaniline?
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-methoxyaniline has a molecular weight of 265.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-methoxyaniline is sourced from PubChem (CID 79823394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).