3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethyl)-1,2,4-oxadiazole

C8H5F3N4OS — CID 142608878

IUPAC3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCSc1ncc(-c2noc(C(F)(F)F)n2)cn1
InChIInChI=1S/C8H5F3N4OS/c1-17-7-12-2-4(3-13-7)5-14-6(16-15-5)8(9,10)11/h2-3H,1H3
InChIKeyRERXTYWVNLPSJI-UHFFFAOYSA-N
MW262.22 g/mol
LogP2.27
Rot. Bonds2

About 3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethyl)-1,2,4-oxadiazole

3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 142608878) has the molecular formula C8H5F3N4OS and a molecular weight of 262.22 g/mol. Its IUPAC name is 3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID142608878
Molecular FormulaC8H5F3N4OS
Molecular Weight262.22 g/mol
Exact Mass262.01
IUPAC Name3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCSc1ncc(-c2noc(C(F)(F)F)n2)cn1
InChIInChI=1S/C8H5F3N4OS/c1-17-7-12-2-4(3-13-7)5-14-6(16-15-5)8(9,10)11/h2-3H,1H3
InChIKeyRERXTYWVNLPSJI-UHFFFAOYSA-N
XLogP2.27
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90464045
3-(4-tert-butylsulfanylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135370360
1-phenyl-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]ethane-1,2-diamine
CID 164529336
1-phenyl-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]ethane-1,2-diamine;hydrochloride
CID 164529335
3-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 159589832
N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propanamide
CID 129116524
N-[1-(2-methoxyphenyl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
CID 155413568
N-[1-(6-chloro-2-pyridinyl)ethyl]-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-2-amine
CID 155744140
3-[6-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propoxy]-5-fluoro-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 90449116
N',N'-dimethyl-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxamide
CID 137366751
N-(methyl-oxo-pyridin-4-yl-λ6-sulfanylidene)-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine-2-carboxamide
CID 139369973
N-[1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethylidene]hydroxylamine
CID 137313932

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 142608878) is 3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethyl)-1,2,4-oxadiazole is CSc1ncc(-c2noc(C(F)(F)F)n2)cn1.
What is the InChIKey of 3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is RERXTYWVNLPSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4OS/c1-17-7-12-2-4(3-13-7)5-14-6(16-15-5)8(9,10)11/h2-3H,1H3.
What are the key properties of 3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 262.22 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 142608878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).