3-tert-butyl-5-(3-chlorophenyl)-1,2,4-oxadiazole

C12H13ClN2O — CID 143176683

IUPAC3-tert-butyl-5-(3-chlorophenyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C12H13ClN2O/c1-12(2,3)11-14-10(16-15-11)8-5-4-6-9(13)7-8/h4-7H,1-3H3
InChIKeyADKAVBGGJCLROP-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.69
Rot. Bonds1

About 3-tert-butyl-5-(3-chlorophenyl)-1,2,4-oxadiazole

3-tert-butyl-5-(3-chlorophenyl)-1,2,4-oxadiazole (PubChem CID 143176683) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 3-tert-butyl-5-(3-chlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-(3-chlorophenyl)-1,2,4-oxadiazole
PubChem CID143176683
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name3-tert-butyl-5-(3-chlorophenyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1noc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C12H13ClN2O/c1-12(2,3)11-14-10(16-15-11)8-5-4-6-9(13)7-8/h4-7H,1-3H3
InChIKeyADKAVBGGJCLROP-UHFFFAOYSA-N
XLogP3.69
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1-propan-2-yloxypropan-2-amine
CID 104637351
3-tert-butyl-5-(2-chloro-4-pyridinyl)-1,2,4-oxadiazole
CID 53353034
3-tert-butyl-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 23379881
3-tert-butyl-5-[3-(2-methylpropyl)phenyl]-1,2,4-oxadiazole
CID 155136638
5-(3-chlorophenyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 17370674
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline
CID 29269319
4-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline
CID 50769449
2-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl acetate
CID 151970918
3-(1-chlorobutyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole
CID 103095861
3-(3-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 102175113
5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-methoxyphenol
CID 79732954
3-[3-(2-phenylpropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 63845600

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(3-chlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-(3-chlorophenyl)-1,2,4-oxadiazole (CID 143176683) is 3-tert-butyl-5-(3-chlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-(3-chlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-(3-chlorophenyl)-1,2,4-oxadiazole is CC(C)(C)c1noc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 3-tert-butyl-5-(3-chlorophenyl)-1,2,4-oxadiazole?
The InChIKey is ADKAVBGGJCLROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-12(2,3)11-14-10(16-15-11)8-5-4-6-9(13)7-8/h4-7H,1-3H3.
What are the key properties of 3-tert-butyl-5-(3-chlorophenyl)-1,2,4-oxadiazole?
3-tert-butyl-5-(3-chlorophenyl)-1,2,4-oxadiazole has a molecular weight of 236.70 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(3-chlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 143176683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).