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

C8H13F2N3O2 — CID 178108901

IUPAC4-butan-2-yl-5-(difluoromethoxy)-2-methyl-1,2,4-triazol-3-one
SMILESCCC(C)n1c(OC(F)F)nn(C)c1=O
InChIInChI=1S/C8H13F2N3O2/c1-4-5(2)13-7(15-6(9)10)11-12(3)8(13)14/h5-6H,4H2,1-3H3
InChIKeyVNWOEACNLKTRRK-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.15
Rot. Bonds4

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

4-butan-2-yl-5-(difluoromethoxy)-2-methyl-1,2,4-triazol-3-one (PubChem CID 178108901) has the molecular formula C8H13F2N3O2 and a molecular weight of 221.21 g/mol. Its IUPAC name is 4-butan-2-yl-5-(difluoromethoxy)-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-butan-2-yl-5-(difluoromethoxy)-2-methyl-1,2,4-triazol-3-one
PubChem CID178108901
Molecular FormulaC8H13F2N3O2
Molecular Weight221.21 g/mol
Exact Mass221.10
IUPAC Name4-butan-2-yl-5-(difluoromethoxy)-2-methyl-1,2,4-triazol-3-one
SMILESCCC(C)n1c(OC(F)F)nn(C)c1=O
InChIInChI=1S/C8H13F2N3O2/c1-4-5(2)13-7(15-6(9)10)11-12(3)8(13)14/h5-6H,4H2,1-3H3
InChIKeyVNWOEACNLKTRRK-UHFFFAOYSA-N
XLogP1.15
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-butan-2-yl-5-(difluoromethoxy)-2-methyl-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-5-(difluoromethoxy)-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-butan-2-yl-5-(difluoromethoxy)-2-methyl-1,2,4-triazol-3-one (CID 178108901) is 4-butan-2-yl-5-(difluoromethoxy)-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-butan-2-yl-5-(difluoromethoxy)-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-butan-2-yl-5-(difluoromethoxy)-2-methyl-1,2,4-triazol-3-one is CCC(C)n1c(OC(F)F)nn(C)c1=O.
What is the InChIKey of 4-butan-2-yl-5-(difluoromethoxy)-2-methyl-1,2,4-triazol-3-one?
The InChIKey is VNWOEACNLKTRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N3O2/c1-4-5(2)13-7(15-6(9)10)11-12(3)8(13)14/h5-6H,4H2,1-3H3.
What are the key properties of 4-butan-2-yl-5-(difluoromethoxy)-2-methyl-1,2,4-triazol-3-one?
4-butan-2-yl-5-(difluoromethoxy)-2-methyl-1,2,4-triazol-3-one has a molecular weight of 221.21 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-5-(difluoromethoxy)-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 178108901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).