3-[4-(1,3-thiazol-5-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C13H8F3N3OS — CID 139328654

IUPAC3-[4-(1,3-thiazol-5-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1nc(-c2ccc(Cc3cncs3)cc2)no1
InChIInChI=1S/C13H8F3N3OS/c14-13(15,16)12-18-11(19-20-12)9-3-1-8(2-4-9)5-10-6-17-7-21-10/h1-4,6-7H,5H2
InChIKeyKSGXEJCXCQMISZ-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.80
Rot. Bonds3

About 3-[4-(1,3-thiazol-5-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[4-(1,3-thiazol-5-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 139328654) has the molecular formula C13H8F3N3OS and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-[4-(1,3-thiazol-5-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(1,3-thiazol-5-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID139328654
Molecular FormulaC13H8F3N3OS
Molecular Weight311.29 g/mol
Exact Mass311.03
IUPAC Name3-[4-(1,3-thiazol-5-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)c1nc(-c2ccc(Cc3cncs3)cc2)no1
InChIInChI=1S/C13H8F3N3OS/c14-13(15,16)12-18-11(19-20-12)9-3-1-8(2-4-9)5-10-6-17-7-21-10/h1-4,6-7H,5H2
InChIKeyKSGXEJCXCQMISZ-UHFFFAOYSA-N
XLogP3.80
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-Methyl-3-[4-[2-[4-(trifluoromethyl)pyridin-3-yl]-1,3-thiazol-4-yl]phenyl]-1,2,4-oxadiazole
CID 2746073
3-(3-Fluoro-4-methylphenyl)-5-[2-(1,3-thiazol-2-yl)ethyl]-1,2,4-oxadiazole
CID 71876906
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-N-methyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 72003238
3-(5-Pyridin-3-ylthiophen-2-yl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 132258305
6-Phenyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-2-yl]piperidin-2-one
CID 132258998
5-Phenyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 132259921
3-(6-Benzylsulfanylpyridin-3-yl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135370336
3-[4-[(2,4-Dimethyl-1,3-thiazol-5-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 137408185
3-[2-(1,3-Thiazol-4-yl)pyridin-4-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 138680104
3-[2-(2-Methyl-1,3-thiazol-4-yl)pyridin-4-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 138680272
(2-Methyl-1,3-thiazol-5-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 139328649
3-[4-[(2-Methyl-1,3-thiazol-5-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139328650

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-thiazol-5-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(1,3-thiazol-5-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 139328654) is 3-[4-(1,3-thiazol-5-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(1,3-thiazol-5-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(1,3-thiazol-5-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is FC(F)(F)c1nc(-c2ccc(Cc3cncs3)cc2)no1.
What is the InChIKey of 3-[4-(1,3-thiazol-5-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is KSGXEJCXCQMISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3OS/c14-13(15,16)12-18-11(19-20-12)9-3-1-8(2-4-9)5-10-6-17-7-21-10/h1-4,6-7H,5H2.
What are the key properties of 3-[4-(1,3-thiazol-5-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-(1,3-thiazol-5-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 311.29 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-thiazol-5-ylmethyl)phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 139328654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).