1-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone

C11H12F3N5O2 — CID 62580882

IUPAC1-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1nnc(Cn2cc(C(=O)C(F)(F)F)nn2)o1
InChIInChI=1S/C11H12F3N5O2/c1-10(2,3)9-17-16-7(21-9)5-19-4-6(15-18-19)8(20)11(12,13)14/h4H,5H2,1-3H3
InChIKeyBFKXMNRYVBFHPK-UHFFFAOYSA-N
MW303.24 g/mol
LogP1.75
Rot. Bonds3

About 1-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 62580882) has the molecular formula C11H12F3N5O2 and a molecular weight of 303.24 g/mol. Its IUPAC name is 1-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID62580882
Molecular FormulaC11H12F3N5O2
Molecular Weight303.24 g/mol
Exact Mass303.09
IUPAC Name1-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1nnc(Cn2cc(C(=O)C(F)(F)F)nn2)o1
InChIInChI=1S/C11H12F3N5O2/c1-10(2,3)9-17-16-7(21-9)5-19-4-6(15-18-19)8(20)11(12,13)14/h4H,5H2,1-3H3
InChIKeyBFKXMNRYVBFHPK-UHFFFAOYSA-N
XLogP1.75
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone (CID 62580882) is 1-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone is CC(C)(C)c1nnc(Cn2cc(C(=O)C(F)(F)F)nn2)o1.
What is the InChIKey of 1-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is BFKXMNRYVBFHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5O2/c1-10(2,3)9-17-16-7(21-9)5-19-4-6(15-18-19)8(20)11(12,13)14/h4H,5H2,1-3H3.
What are the key properties of 1-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 303.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 62580882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).