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

C12H13N3O3S — CID 115335898

IUPAC3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(-c2nc(C3CCS(=O)(=O)C3)no2)c1
InChIInChI=1S/C12H13N3O3S/c13-10-3-1-2-8(6-10)12-14-11(15-18-12)9-4-5-19(16,17)7-9/h1-3,6,9H,4-5,7,13H2
InChIKeyUAJWDBRFMDPEFA-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.22
Rot. Bonds2

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

3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 115335898) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID115335898
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(-c2nc(C3CCS(=O)(=O)C3)no2)c1
InChIInChI=1S/C12H13N3O3S/c13-10-3-1-2-8(6-10)12-14-11(15-18-12)9-4-5-19(16,17)7-9/h1-3,6,9H,4-5,7,13H2
InChIKeyUAJWDBRFMDPEFA-UHFFFAOYSA-N
XLogP1.22
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.22
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-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 115335909
2-chloro-5-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115336002
3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335833
3-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115997583
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 115336022
3-[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 65415115
4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol
CID 136965642
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
CID 115411915
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 115336067
4-[(E)-2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 115342491
3-[5-[2-(2,2-dimethylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]thiolane 1,1-dioxide
CID 154784814
5-(3-aminophenyl)-1,2,4-oxadiazol-3-amine
CID 65417275

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 115335898) is 3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline is Nc1cccc(-c2nc(C3CCS(=O)(=O)C3)no2)c1.
What is the InChIKey of 3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is UAJWDBRFMDPEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c13-10-3-1-2-8(6-10)12-14-11(15-18-12)9-4-5-19(16,17)7-9/h1-3,6,9H,4-5,7,13H2.
What are the key properties of 3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 279.32 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 115335898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).