2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole

C17H10F3N3O2 — CID 53141075

IUPAC2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
SMILESCc1nc2cc(-c3noc(-c4ccc(C(F)(F)F)cc4)n3)ccc2o1
InChIInChI=1S/C17H10F3N3O2/c1-9-21-13-8-11(4-7-14(13)24-9)15-22-16(25-23-15)10-2-5-12(6-3-10)17(18,19)20/h2-8H,1H3
InChIKeyUWAIYMXUXQYGHS-UHFFFAOYSA-N
MW345.28 g/mol
LogP4.87
Rot. Bonds2

About 2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole

2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole (PubChem CID 53141075) has the molecular formula C17H10F3N3O2 and a molecular weight of 345.28 g/mol. Its IUPAC name is 2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
PubChem CID53141075
Molecular FormulaC17H10F3N3O2
Molecular Weight345.28 g/mol
Exact Mass345.07
IUPAC Name2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
SMILESCc1nc2cc(-c3noc(-c4ccc(C(F)(F)F)cc4)n3)ccc2o1
InChIInChI=1S/C17H10F3N3O2/c1-9-21-13-8-11(4-7-14(13)24-9)15-22-16(25-23-15)10-2-5-12(6-3-10)17(18,19)20/h2-8H,1H3
InChIKeyUWAIYMXUXQYGHS-UHFFFAOYSA-N
XLogP4.87
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53140993
3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19614165
2-methyl-5-[5-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53140965
2-methyl-5-[5-(5-phenyl-1,3-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53141021
5-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 1362600
5-(5-isoquinolin-1-yl-1,2,4-oxadiazol-3-yl)-2-methyl-1,3-benzoxazole
CID 53141037
3-propan-2-yl-6-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-one
CID 53139360
2-(4-methylphenyl)-7-[2-[4-(trifluoromethyl)phenyl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazole
CID 170372832
5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole
CID 53140950
3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 118624363
2-methyl-5-[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53141055
3-(2-methyl-1,3-benzoxazol-5-yl)-1,2-oxazol-5-amine
CID 82492852

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole (CID 53141075) is 2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole is Cc1nc2cc(-c3noc(-c4ccc(C(F)(F)F)cc4)n3)ccc2o1.
What is the InChIKey of 2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
The InChIKey is UWAIYMXUXQYGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O2/c1-9-21-13-8-11(4-7-14(13)24-9)15-22-16(25-23-15)10-2-5-12(6-3-10)17(18,19)20/h2-8H,1H3.
What are the key properties of 2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole has a molecular weight of 345.28 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 53141075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).