5-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole

C8H12F3N3O — CID 166500038

IUPAC5-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
SMILESCC(C)c1ncnn1CCOC(F)(F)F
InChIInChI=1S/C8H12F3N3O/c1-6(2)7-12-5-13-14(7)3-4-15-8(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyNREPEMMHFYQGAT-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.94
Rot. Bonds4

About 5-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole

5-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole (PubChem CID 166500038) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is 5-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name5-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
PubChem CID166500038
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC Name5-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole
SMILESCC(C)c1ncnn1CCOC(F)(F)F
InChIInChI=1S/C8H12F3N3O/c1-6(2)7-12-5-13-14(7)3-4-15-8(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyNREPEMMHFYQGAT-UHFFFAOYSA-N
XLogP1.94
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 5-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole (CID 166500038) is 5-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 5-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 5-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole is CC(C)c1ncnn1CCOC(F)(F)F.
What is the InChIKey of 5-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole?
The InChIKey is NREPEMMHFYQGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O/c1-6(2)7-12-5-13-14(7)3-4-15-8(9,10)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole?
5-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole has a molecular weight of 223.20 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 166500038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).