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

C7H10F3N3O2 — CID 178109301

IUPAC2-methyl-4-propan-2-yl-5-(trifluoromethoxy)-1,2,4-triazol-3-one
SMILESCC(C)n1c(OC(F)(F)F)nn(C)c1=O
InChIInChI=1S/C7H10F3N3O2/c1-4(2)13-5(15-7(8,9)10)11-12(3)6(13)14/h4H,1-3H3
InChIKeyOLJHAHLXBDKWCS-UHFFFAOYSA-N
MW225.17 g/mol
LogP1.06
Rot. Bonds2

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

2-methyl-4-propan-2-yl-5-(trifluoromethoxy)-1,2,4-triazol-3-one (PubChem CID 178109301) has the molecular formula C7H10F3N3O2 and a molecular weight of 225.17 g/mol. Its IUPAC name is 2-methyl-4-propan-2-yl-5-(trifluoromethoxy)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-4-propan-2-yl-5-(trifluoromethoxy)-1,2,4-triazol-3-one
PubChem CID178109301
Molecular FormulaC7H10F3N3O2
Molecular Weight225.17 g/mol
Exact Mass225.07
IUPAC Name2-methyl-4-propan-2-yl-5-(trifluoromethoxy)-1,2,4-triazol-3-one
SMILESCC(C)n1c(OC(F)(F)F)nn(C)c1=O
InChIInChI=1S/C7H10F3N3O2/c1-4(2)13-5(15-7(8,9)10)11-12(3)6(13)14/h4H,1-3H3
InChIKeyOLJHAHLXBDKWCS-UHFFFAOYSA-N
XLogP1.06
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-propan-2-yl-5-(trifluoromethoxy)-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-propan-2-yl-5-(trifluoromethoxy)-1,2,4-triazol-3-one (CID 178109301) is 2-methyl-4-propan-2-yl-5-(trifluoromethoxy)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-propan-2-yl-5-(trifluoromethoxy)-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-propan-2-yl-5-(trifluoromethoxy)-1,2,4-triazol-3-one is CC(C)n1c(OC(F)(F)F)nn(C)c1=O.
What is the InChIKey of 2-methyl-4-propan-2-yl-5-(trifluoromethoxy)-1,2,4-triazol-3-one?
The InChIKey is OLJHAHLXBDKWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3O2/c1-4(2)13-5(15-7(8,9)10)11-12(3)6(13)14/h4H,1-3H3.
What are the key properties of 2-methyl-4-propan-2-yl-5-(trifluoromethoxy)-1,2,4-triazol-3-one?
2-methyl-4-propan-2-yl-5-(trifluoromethoxy)-1,2,4-triazol-3-one has a molecular weight of 225.17 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propan-2-yl-5-(trifluoromethoxy)-1,2,4-triazol-3-one is sourced from PubChem (CID 178109301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).