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

C13H12F3N3OS — CID 80620336

IUPAC2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1-c1nc(C2CCCS2)no1
InChIInChI=1S/C13H12F3N3OS/c14-13(15,16)7-3-4-8(9(17)6-7)12-18-11(19-20-12)10-2-1-5-21-10/h3-4,6,10H,1-2,5,17H2
InChIKeyYZZDLDWEMZVPGX-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.91
Rot. Bonds2

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

2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline (PubChem CID 80620336) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline
PubChem CID80620336
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1-c1nc(C2CCCS2)no1
InChIInChI=1S/C13H12F3N3OS/c14-13(15,16)7-3-4-8(9(17)6-7)12-18-11(19-20-12)10-2-1-5-21-10/h3-4,6,10H,1-2,5,17H2
InChIKeyYZZDLDWEMZVPGX-UHFFFAOYSA-N
XLogP3.91
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.91
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

4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80621095
3-chloro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80621088
4-fluoro-3-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80621183
3-fluoro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136827660
2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872316
2-chloro-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80620097
2-methyl-5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80619996
2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-5-fluoroaniline
CID 80609851
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-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 113447855
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 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline (CID 80620336) is 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1-c1nc(C2CCCS2)no1.
What is the InChIKey of 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline?
The InChIKey is YZZDLDWEMZVPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c14-13(15,16)7-3-4-8(9(17)6-7)12-18-11(19-20-12)10-2-1-5-21-10/h3-4,6,10H,1-2,5,17H2.
What are the key properties of 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline?
2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline has a molecular weight of 315.32 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 80620336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).