3-(difluoromethoxy)-4-ethyl-1H-1,2,4-triazol-5-one

C5H7F2N3O2 — CID 23295718

IUPAC3-(difluoromethoxy)-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(OC(F)F)n[nH]c1=O
InChIInChI=1S/C5H7F2N3O2/c1-2-10-4(11)8-9-5(10)12-3(6)7/h3H,2H2,1H3,(H,8,11)
InChIKeyHKAVSFOZKNFJKX-UHFFFAOYSA-N
MW179.13 g/mol
LogP0.19
Rot. Bonds3

About 3-(difluoromethoxy)-4-ethyl-1H-1,2,4-triazol-5-one

3-(difluoromethoxy)-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 23295718) has the molecular formula C5H7F2N3O2 and a molecular weight of 179.13 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID23295718
Molecular FormulaC5H7F2N3O2
Molecular Weight179.13 g/mol
Exact Mass179.05
IUPAC Name3-(difluoromethoxy)-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(OC(F)F)n[nH]c1=O
InChIInChI=1S/C5H7F2N3O2/c1-2-10-4(11)8-9-5(10)12-3(6)7/h3H,2H2,1H3,(H,8,11)
InChIKeyHKAVSFOZKNFJKX-UHFFFAOYSA-N
XLogP0.19
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(difluoromethoxy)-4-ethyl-1H-1,2,4-triazol-5-one (CID 23295718) is 3-(difluoromethoxy)-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(difluoromethoxy)-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(difluoromethoxy)-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(OC(F)F)n[nH]c1=O.
What is the InChIKey of 3-(difluoromethoxy)-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is HKAVSFOZKNFJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2N3O2/c1-2-10-4(11)8-9-5(10)12-3(6)7/h3H,2H2,1H3,(H,8,11).
What are the key properties of 3-(difluoromethoxy)-4-ethyl-1H-1,2,4-triazol-5-one?
3-(difluoromethoxy)-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 179.13 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 23295718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).