4-butan-2-yl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one

C8H12F3N3O2 — CID 178108878

IUPAC4-butan-2-yl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one
SMILESCCC(C)n1c(OC(F)(F)F)nn(C)c1=O
InChIInChI=1S/C8H12F3N3O2/c1-4-5(2)14-6(16-8(9,10)11)12-13(3)7(14)15/h5H,4H2,1-3H3
InChIKeyKWXNGTVMJHFWBR-UHFFFAOYSA-N
MW239.20 g/mol
LogP1.45
Rot. Bonds3

About 4-butan-2-yl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one

4-butan-2-yl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one (PubChem CID 178108878) has the molecular formula C8H12F3N3O2 and a molecular weight of 239.20 g/mol. Its IUPAC name is 4-butan-2-yl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-butan-2-yl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one
PubChem CID178108878
Molecular FormulaC8H12F3N3O2
Molecular Weight239.20 g/mol
Exact Mass239.09
IUPAC Name4-butan-2-yl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one
SMILESCCC(C)n1c(OC(F)(F)F)nn(C)c1=O
InChIInChI=1S/C8H12F3N3O2/c1-4-5(2)14-6(16-8(9,10)11)12-13(3)7(14)15/h5H,4H2,1-3H3
InChIKeyKWXNGTVMJHFWBR-UHFFFAOYSA-N
XLogP1.45
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one?
The IUPAC name of 4-butan-2-yl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one (CID 178108878) is 4-butan-2-yl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-butan-2-yl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one?
The canonical SMILES for 4-butan-2-yl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one is CCC(C)n1c(OC(F)(F)F)nn(C)c1=O.
What is the InChIKey of 4-butan-2-yl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one?
The InChIKey is KWXNGTVMJHFWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2/c1-4-5(2)14-6(16-8(9,10)11)12-13(3)7(14)15/h5H,4H2,1-3H3.
What are the key properties of 4-butan-2-yl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one?
4-butan-2-yl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one has a molecular weight of 239.20 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one is sourced from PubChem (CID 178108878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).