5-methyl-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole

C14H9F3N2OS — CID 59434162

IUPAC5-methyl-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
SMILESCc1nc(-c2cc(-c3ccccc3)c(C(F)(F)F)s2)no1
InChIInChI=1S/C14H9F3N2OS/c1-8-18-13(19-20-8)11-7-10(9-5-3-2-4-6-9)12(21-11)14(15,16)17/h2-7H,1H3
InChIKeyNYSIKTGVFYJXNM-UHFFFAOYSA-N
MW310.30 g/mol
LogP4.79
Rot. Bonds2

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

5-methyl-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole (PubChem CID 59434162) has the molecular formula C14H9F3N2OS and a molecular weight of 310.30 g/mol. Its IUPAC name is 5-methyl-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
PubChem CID59434162
Molecular FormulaC14H9F3N2OS
Molecular Weight310.30 g/mol
Exact Mass310.04
IUPAC Name5-methyl-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
SMILESCc1nc(-c2cc(-c3ccccc3)c(C(F)(F)F)s2)no1
InChIInChI=1S/C14H9F3N2OS/c1-8-18-13(19-20-8)11-7-10(9-5-3-2-4-6-9)12(21-11)14(15,16)17/h2-7H,1H3
InChIKeyNYSIKTGVFYJXNM-UHFFFAOYSA-N
XLogP4.79
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-Methylphenyl)methyl]-3-(thiophen-3-yl)-1,2,4-oxadiazole
CID 6539919
3-(4-Methylphenyl)-5-[(phenylthio)methyl]-1,2,4-oxadiazole
CID 894206
3-(3-Methylphenyl)-5-[(phenylthio)methyl]-1,2,4-oxadiazole
CID 894807
5-{[(4-Methylphenyl)thio]methyl}-3-phenyl-1,2,4-oxadiazole
CID 974709
5-(3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl)-1-(2-(trifluoromethyl)benzyl)pyridin-2(1H)-one
CID 71794433
5-[(3,5-Difluorophenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 2740948
5-{[(5-Chlorothiophen-2-yl)sulfonyl]methyl}-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 30849704
3-(3-Thienyl)-5-(1-{[m-(trifluoromethyl)phenyl]methyl}-3-azetidinyl)-1,2,4-oxadiazole
CID 71784301
5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 127040856
4-(2-Fluorobenzyl)-1-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
CID 25377720
5-[1-[4-(2-Methylpropyl)phenyl]ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 2741986
5-(Naphthalen-2-ylsulfanylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 8219828

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole (CID 59434162) is 5-methyl-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole is Cc1nc(-c2cc(-c3ccccc3)c(C(F)(F)F)s2)no1.
What is the InChIKey of 5-methyl-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
The InChIKey is NYSIKTGVFYJXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2OS/c1-8-18-13(19-20-8)11-7-10(9-5-3-2-4-6-9)12(21-11)14(15,16)17/h2-7H,1H3.
What are the key properties of 5-methyl-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
5-methyl-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole has a molecular weight of 310.30 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 59434162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).