4-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one

C9H7F2N3O2 — CID 112758289

IUPAC4-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1cccc(OC(F)F)c1
InChIInChI=1S/C9H7F2N3O2/c10-8(11)16-7-3-1-2-6(4-7)14-5-12-13-9(14)15/h1-5,8H,(H,13,15)
InChIKeyOYDWIRPCODYOST-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.16
Rot. Bonds3

About 4-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one

4-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 112758289) has the molecular formula C9H7F2N3O2 and a molecular weight of 227.17 g/mol. Its IUPAC name is 4-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID112758289
Molecular FormulaC9H7F2N3O2
Molecular Weight227.17 g/mol
Exact Mass227.05
IUPAC Name4-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1cccc(OC(F)F)c1
InChIInChI=1S/C9H7F2N3O2/c10-8(11)16-7-3-1-2-6(4-7)14-5-12-13-9(14)15/h1-5,8H,(H,13,15)
InChIKeyOYDWIRPCODYOST-UHFFFAOYSA-N
XLogP1.16
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(difluoromethoxy)phenyl]piperidin-4-one
CID 121456125
4-[3-(difluoromethoxy)-2-tritiophenyl]-1H-tetrazol-5-one
CID 136967600
3,3-dibromo-1-[3-(difluoromethoxy)phenyl]pyrrol-2-one
CID 175443443
CID 171643489
CID 171643489
3,5-bis[3-(difluoromethoxy)phenyl]-1-phenylpyrazole
CID 17025617
5-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazole
CID 90945795
2-[4-(difluoromethoxy)phenyl]-1,2,4-triazine-3,5-dione
CID 134119934
4-(3-bromo-4-iodophenyl)-1H-1,2,4-triazol-5-one
CID 130499941
4-(4-bromo-3-chlorophenyl)-1H-1,2,4-triazol-5-one
CID 107612864
4-[4-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]-1H-1,2,4-triazol-5-one
CID 19373660
3,5-bis[3-(difluoromethoxy)phenyl]-1-(3-methylphenyl)pyrazole
CID 19587059
methyl 1-[3-(difluoromethoxy)phenyl]-7-fluoro-2-oxo-3H-benzimidazole-5-carboxylate
CID 164735061

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one (CID 112758289) is 4-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1-c1cccc(OC(F)F)c1.
What is the InChIKey of 4-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is OYDWIRPCODYOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3O2/c10-8(11)16-7-3-1-2-6(4-7)14-5-12-13-9(14)15/h1-5,8H,(H,13,15).
What are the key properties of 4-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one?
4-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 227.17 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 112758289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).