5-tert-butyl-3-(6-ethylsulfanyl-3-pyridinyl)-1,2,4-oxadiazole

C13H17N3OS — CID 2740803

IUPAC5-tert-butyl-3-(6-ethylsulfanyl-3-pyridinyl)-1,2,4-oxadiazole
SMILESCCSc1ccc(-c2noc(C(C)(C)C)n2)cn1
InChIInChI=1S/C13H17N3OS/c1-5-18-10-7-6-9(8-14-10)11-15-12(17-16-11)13(2,3)4/h6-8H,5H2,1-4H3
InChIKeySSFSXNXKJZXRCA-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.54
Rot. Bonds3

About 5-tert-butyl-3-(6-ethylsulfanyl-3-pyridinyl)-1,2,4-oxadiazole

5-tert-butyl-3-(6-ethylsulfanyl-3-pyridinyl)-1,2,4-oxadiazole (PubChem CID 2740803) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 5-tert-butyl-3-(6-ethylsulfanyl-3-pyridinyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-(6-ethylsulfanyl-3-pyridinyl)-1,2,4-oxadiazole
PubChem CID2740803
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name5-tert-butyl-3-(6-ethylsulfanyl-3-pyridinyl)-1,2,4-oxadiazole
SMILESCCSc1ccc(-c2noc(C(C)(C)C)n2)cn1
InChIInChI=1S/C13H17N3OS/c1-5-18-10-7-6-9(8-14-10)11-15-12(17-16-11)13(2,3)4/h6-8H,5H2,1-4H3
InChIKeySSFSXNXKJZXRCA-UHFFFAOYSA-N
XLogP3.54
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-ethylsulfanyl-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2740804
4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenol
CID 135981395
4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 25219299
N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propanamide
CID 129116524
5-tert-butyl-3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-1,2,4-oxadiazole
CID 71618210
2-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride
CID 119947609
5-tert-butyl-3-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole
CID 129216482
3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135370360
N-ethyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62817614
5-chloro-3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazole
CID 106849376
3-[4-[(5-ethylsulfanyl-1,2,4-triazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 137371851
N-ethyl-2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62819040

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(6-ethylsulfanyl-3-pyridinyl)-1,2,4-oxadiazole?
The IUPAC name of 5-tert-butyl-3-(6-ethylsulfanyl-3-pyridinyl)-1,2,4-oxadiazole (CID 2740803) is 5-tert-butyl-3-(6-ethylsulfanyl-3-pyridinyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-tert-butyl-3-(6-ethylsulfanyl-3-pyridinyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-tert-butyl-3-(6-ethylsulfanyl-3-pyridinyl)-1,2,4-oxadiazole is CCSc1ccc(-c2noc(C(C)(C)C)n2)cn1.
What is the InChIKey of 5-tert-butyl-3-(6-ethylsulfanyl-3-pyridinyl)-1,2,4-oxadiazole?
The InChIKey is SSFSXNXKJZXRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-5-18-10-7-6-9(8-14-10)11-15-12(17-16-11)13(2,3)4/h6-8H,5H2,1-4H3.
What are the key properties of 5-tert-butyl-3-(6-ethylsulfanyl-3-pyridinyl)-1,2,4-oxadiazole?
5-tert-butyl-3-(6-ethylsulfanyl-3-pyridinyl)-1,2,4-oxadiazole has a molecular weight of 263.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(6-ethylsulfanyl-3-pyridinyl)-1,2,4-oxadiazole is sourced from PubChem (CID 2740803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).