4-ethoxy-2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline

C11H13N3O2S — CID 79527308

IUPAC4-ethoxy-2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline
SMILESCCOc1ccc(N)c(SCc2ncno2)c1
InChIInChI=1S/C11H13N3O2S/c1-2-15-8-3-4-9(12)10(5-8)17-6-11-13-7-14-16-11/h3-5,7H,2,6,12H2,1H3
InChIKeyARPDCMYJPKAFHG-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.34
Rot. Bonds5

About 4-ethoxy-2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline

4-ethoxy-2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline (PubChem CID 79527308) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-ethoxy-2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-ethoxy-2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline
PubChem CID79527308
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name4-ethoxy-2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline
SMILESCCOc1ccc(N)c(SCc2ncno2)c1
InChIInChI=1S/C11H13N3O2S/c1-2-15-8-3-4-9(12)10(5-8)17-6-11-13-7-14-16-11/h3-5,7H,2,6,12H2,1H3
InChIKeyARPDCMYJPKAFHG-UHFFFAOYSA-N
XLogP2.34
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.34
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

2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline
CID 79512737
4-ethoxy-2-[(6-methyl-2-pyridinyl)methylsulfanyl]aniline
CID 79518909
2-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethoxyaniline
CID 79526573
4-ethoxy-2-[(2-methoxyphenyl)methylsulfanyl]aniline
CID 79518905
4-ethoxy-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]aniline
CID 79527451
2-[(5-bromothiophen-3-yl)methylsulfanyl]-4-ethoxyaniline
CID 79526574
4-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyridine-2-carbonitrile
CID 79527013
1-amino-3-(2-amino-5-ethoxyphenyl)sulfanylpropan-2-ol
CID 104643517
4-ethoxy-2-(3-methylbut-2-enylsulfanyl)aniline
CID 79526787
2-(2-cyclopropylethylsulfanyl)-4-ethoxyaniline
CID 79527674
2-chloro-4-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline
CID 79149109
2-(2-butoxyethylsulfanyl)-4-ethoxyaniline
CID 79526708

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline?
The IUPAC name of 4-ethoxy-2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline (CID 79527308) is 4-ethoxy-2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-ethoxy-2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-ethoxy-2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline is CCOc1ccc(N)c(SCc2ncno2)c1.
What is the InChIKey of 4-ethoxy-2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline?
The InChIKey is ARPDCMYJPKAFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-2-15-8-3-4-9(12)10(5-8)17-6-11-13-7-14-16-11/h3-5,7H,2,6,12H2,1H3.
What are the key properties of 4-ethoxy-2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline?
4-ethoxy-2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline has a molecular weight of 251.31 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(1,2,4-oxadiazol-5-ylmethylsulfanyl)aniline is sourced from PubChem (CID 79527308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).