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

C14H12F3N5O — CID 167851628

IUPAC3-(triazol-1-ylmethyl)-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole
SMILESCC(c1cccc(C(F)(F)F)c1)c1nc(Cn2ccnn2)no1
InChIInChI=1S/C14H12F3N5O/c1-9(10-3-2-4-11(7-10)14(15,16)17)13-19-12(20-23-13)8-22-6-5-18-21-22/h2-7,9H,8H2,1H3
InChIKeyCBXRZDCFILMYNK-UHFFFAOYSA-N
MW323.28 g/mol
LogP2.88
Rot. Bonds4

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

3-(triazol-1-ylmethyl)-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole (PubChem CID 167851628) has the molecular formula C14H12F3N5O and a molecular weight of 323.28 g/mol. Its IUPAC name is 3-(triazol-1-ylmethyl)-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(triazol-1-ylmethyl)-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole
PubChem CID167851628
Molecular FormulaC14H12F3N5O
Molecular Weight323.28 g/mol
Exact Mass323.10
IUPAC Name3-(triazol-1-ylmethyl)-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole
SMILESCC(c1cccc(C(F)(F)F)c1)c1nc(Cn2ccnn2)no1
InChIInChI=1S/C14H12F3N5O/c1-9(10-3-2-4-11(7-10)14(15,16)17)13-19-12(20-23-13)8-22-6-5-18-21-22/h2-7,9H,8H2,1H3
InChIKeyCBXRZDCFILMYNK-UHFFFAOYSA-N
XLogP2.88
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(triazol-1-ylmethyl)-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(triazol-1-ylmethyl)-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole (CID 167851628) is 3-(triazol-1-ylmethyl)-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(triazol-1-ylmethyl)-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(triazol-1-ylmethyl)-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole is CC(c1cccc(C(F)(F)F)c1)c1nc(Cn2ccnn2)no1.
What is the InChIKey of 3-(triazol-1-ylmethyl)-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is CBXRZDCFILMYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O/c1-9(10-3-2-4-11(7-10)14(15,16)17)13-19-12(20-23-13)8-22-6-5-18-21-22/h2-7,9H,8H2,1H3.
What are the key properties of 3-(triazol-1-ylmethyl)-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole?
3-(triazol-1-ylmethyl)-5-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 323.28 g/mol, XLogP of 2.88, 4 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-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 167851628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).