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

C12H8F3N5O — CID 167810623

IUPAC3-(triazol-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2nc(Cn3ccnn3)no2)c1
InChIInChI=1S/C12H8F3N5O/c13-12(14,15)9-3-1-2-8(6-9)11-17-10(18-21-11)7-20-5-4-16-19-20/h1-6H,7H2
InChIKeySDDJRJCRAALHRS-UHFFFAOYSA-N
MW295.22 g/mol
LogP2.40
Rot. Bonds3

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

3-(triazol-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 167810623) has the molecular formula C12H8F3N5O and a molecular weight of 295.22 g/mol. Its IUPAC name is 3-(triazol-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(triazol-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID167810623
Molecular FormulaC12H8F3N5O
Molecular Weight295.22 g/mol
Exact Mass295.07
IUPAC Name3-(triazol-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2nc(Cn3ccnn3)no2)c1
InChIInChI=1S/C12H8F3N5O/c13-12(14,15)9-3-1-2-8(6-9)11-17-10(18-21-11)7-20-5-4-16-19-20/h1-6H,7H2
InChIKeySDDJRJCRAALHRS-UHFFFAOYSA-N
XLogP2.40
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(triazol-1-ylmethyl)-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole
CID 167851628
5-(furan-3-yl)-3-(triazol-1-ylmethyl)-1,2,4-oxadiazole
CID 91661141
3-[[2-(trifluoromethyl)indol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 90913596
2-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 3492218
N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115079251
3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 12569663
3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19324593
ethyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10045540
3-(naphthalen-1-yloxymethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42692407
3-[[5-chloro-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 88905321
3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42692231
3-[(3-methoxyphenoxy)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42880243

Frequently Asked Questions

What is the IUPAC name of 3-(triazol-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(triazol-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 167810623) is 3-(triazol-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(triazol-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(triazol-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1cccc(-c2nc(Cn3ccnn3)no2)c1.
What is the InChIKey of 3-(triazol-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is SDDJRJCRAALHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5O/c13-12(14,15)9-3-1-2-8(6-9)11-17-10(18-21-11)7-20-5-4-16-19-20/h1-6H,7H2.
What are the key properties of 3-(triazol-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-(triazol-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 295.22 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(triazol-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 167810623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).