2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline

C13H16ClN3OS — CID 65133912

IUPAC2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline
SMILESCC(C)(C)SCc1noc(-c2ccc(Cl)cc2N)n1
InChIInChI=1S/C13H16ClN3OS/c1-13(2,3)19-7-11-16-12(18-17-11)9-5-4-8(14)6-10(9)15/h4-6H,7,15H2,1-3H3
InChIKeyCCHRWMIFQFMBLM-UHFFFAOYSA-N
MW297.81 g/mol
LogP4.00
Rot. Bonds3

About 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline

2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline (PubChem CID 65133912) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline.

Molecular Properties

Compound Name2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline
PubChem CID65133912
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline
SMILESCC(C)(C)SCc1noc(-c2ccc(Cl)cc2N)n1
InChIInChI=1S/C13H16ClN3OS/c1-13(2,3)19-7-11-16-12(18-17-11)9-5-4-8(14)6-10(9)15/h4-6H,7,15H2,1-3H3
InChIKeyCCHRWMIFQFMBLM-UHFFFAOYSA-N
XLogP4.00
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 54.00
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-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795460
5-chloro-2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 79077569
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 65133911
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904121
5-chloro-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 28529083
3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 65133341
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol
CID 136789913
2-[2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 65133289
5-chloro-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704198
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrazol-5-amine
CID 65133960
3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrazin-2-amine
CID 65133735
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 104743005

Frequently Asked Questions

What is the IUPAC name of 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline?
The IUPAC name of 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline (CID 65133912) is 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline.
What is the SMILES notation for 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline?
The canonical SMILES for 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline is CC(C)(C)SCc1noc(-c2ccc(Cl)cc2N)n1.
What is the InChIKey of 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline?
The InChIKey is CCHRWMIFQFMBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-13(2,3)19-7-11-16-12(18-17-11)9-5-4-8(14)6-10(9)15/h4-6H,7,15H2,1-3H3.
What are the key properties of 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline?
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline has a molecular weight of 297.81 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline is sourced from PubChem (CID 65133912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).