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

C14H9F3N2OS — CID 59434160

IUPAC3-methyl-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
SMILESCc1noc(-c2cc(-c3ccccc3)c(C(F)(F)F)s2)n1
InChIInChI=1S/C14H9F3N2OS/c1-8-18-13(20-19-8)11-7-10(9-5-3-2-4-6-9)12(21-11)14(15,16)17/h2-7H,1H3
InChIKeyIBDZQHKQVGCADV-UHFFFAOYSA-N
MW310.30 g/mol
LogP4.79
Rot. Bonds2

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

3-methyl-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole (PubChem CID 59434160) has the molecular formula C14H9F3N2OS and a molecular weight of 310.30 g/mol. Its IUPAC name is 3-methyl-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
PubChem CID59434160
Molecular FormulaC14H9F3N2OS
Molecular Weight310.30 g/mol
Exact Mass310.04
IUPAC Name3-methyl-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
SMILESCc1noc(-c2cc(-c3ccccc3)c(C(F)(F)F)s2)n1
InChIInChI=1S/C14H9F3N2OS/c1-8-18-13(20-19-8)11-7-10(9-5-3-2-4-6-9)12(21-11)14(15,16)17/h2-7H,1H3
InChIKeyIBDZQHKQVGCADV-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole (CID 59434160) is 3-methyl-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole is Cc1noc(-c2cc(-c3ccccc3)c(C(F)(F)F)s2)n1.
What is the InChIKey of 3-methyl-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
The InChIKey is IBDZQHKQVGCADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2OS/c1-8-18-13(20-19-8)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 3-methyl-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole?
3-methyl-5-[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 3-methyl-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 59434160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).