3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)aniline

C12H9N3OS — CID 43627796

IUPAC3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)aniline
SMILESNc1cccc(-c2nc(-c3ccsc3)no2)c1
InChIInChI=1S/C12H9N3OS/c13-10-3-1-2-8(6-10)12-14-11(15-16-12)9-4-5-17-7-9/h1-7H,13H2
InChIKeyWNLCONXWQINKKF-UHFFFAOYSA-N
MW243.29 g/mol
LogP3.05
Rot. Bonds2

About 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)aniline

3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)aniline (PubChem CID 43627796) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)aniline.

Molecular Properties

Compound Name3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)aniline
PubChem CID43627796
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)aniline
SMILESNc1cccc(-c2nc(-c3ccsc3)no2)c1
InChIInChI=1S/C12H9N3OS/c13-10-3-1-2-8(6-10)12-14-11(15-16-12)9-4-5-17-7-9/h1-7H,13H2
InChIKeyWNLCONXWQINKKF-UHFFFAOYSA-N
XLogP3.05
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 53.05
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-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 113233875
2-amino-4-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)phenol
CID 136872227
5-(3-aminophenyl)-1,2,4-oxadiazol-3-amine
CID 65417275
3-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103844013
methanamine;3-thiophen-3-ylaniline
CID 144770494
2-methyl-5-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)phenol
CID 63852485
3-[3-(2-iodophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 23008151
3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63092079
3-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]aniline
CID 63743862
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 28534056
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525251
3-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 23008157

Frequently Asked Questions

What is the IUPAC name of 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)aniline?
The IUPAC name of 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)aniline (CID 43627796) is 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)aniline.
What is the SMILES notation for 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)aniline?
The canonical SMILES for 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)aniline is Nc1cccc(-c2nc(-c3ccsc3)no2)c1.
What is the InChIKey of 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)aniline?
The InChIKey is WNLCONXWQINKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS/c13-10-3-1-2-8(6-10)12-14-11(15-16-12)9-4-5-17-7-9/h1-7H,13H2.
What are the key properties of 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)aniline?
3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)aniline has a molecular weight of 243.29 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)aniline is sourced from PubChem (CID 43627796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).