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

C12H12ClN3OS — CID 80621088

IUPAC3-chloro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(C3CCCS3)no2)c(Cl)c1
InChIInChI=1S/C12H12ClN3OS/c13-9-6-7(14)3-4-8(9)12-15-11(16-17-12)10-2-1-5-18-10/h3-4,6,10H,1-2,5,14H2
InChIKeyKPVVKEFEDUEHTD-UHFFFAOYSA-N
MW281.77 g/mol
LogP3.54
Rot. Bonds2

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

3-chloro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 80621088) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 3-chloro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID80621088
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name3-chloro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(-c2nc(C3CCCS3)no2)c(Cl)c1
InChIInChI=1S/C12H12ClN3OS/c13-9-6-7(14)3-4-8(9)12-15-11(16-17-12)10-2-1-5-18-10/h3-4,6,10H,1-2,5,14H2
InChIKeyKPVVKEFEDUEHTD-UHFFFAOYSA-N
XLogP3.54
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 53.54
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

4-fluoro-3-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80621183
3-chloro-4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65392148
2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline
CID 80620336
2-chloro-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80620097
3-fluoro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136827660
3-chloro-4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115335833
4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80621095
2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872316
5-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706860
4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 80619993
2-methyl-5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80619996
5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 80620090

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-chloro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 80621088) is 3-chloro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-chloro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(-c2nc(C3CCCS3)no2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is KPVVKEFEDUEHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c13-9-6-7(14)3-4-8(9)12-15-11(16-17-12)10-2-1-5-18-10/h3-4,6,10H,1-2,5,14H2.
What are the key properties of 3-chloro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
3-chloro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 281.77 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 80621088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).