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

C13H15F2N3O — CID 174961104

IUPAC4-butan-2-yl-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCCC(C)n1c(C)nn(-c2cc(F)cc(F)c2)c1=O
InChIInChI=1S/C13H15F2N3O/c1-4-8(2)17-9(3)16-18(13(17)19)12-6-10(14)5-11(15)7-12/h5-8H,4H2,1-3H3
InChIKeyLOPIIZGDHRFZJQ-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.59
Rot. Bonds3

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

4-butan-2-yl-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 174961104) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-butan-2-yl-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-butan-2-yl-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID174961104
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-butan-2-yl-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCCC(C)n1c(C)nn(-c2cc(F)cc(F)c2)c1=O
InChIInChI=1S/C13H15F2N3O/c1-4-8(2)17-9(3)16-18(13(17)19)12-6-10(14)5-11(15)7-12/h5-8H,4H2,1-3H3
InChIKeyLOPIIZGDHRFZJQ-UHFFFAOYSA-N
XLogP2.59
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-butan-2-yl-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one (CID 174961104) is 4-butan-2-yl-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-butan-2-yl-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-butan-2-yl-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one is CCC(C)n1c(C)nn(-c2cc(F)cc(F)c2)c1=O.
What is the InChIKey of 4-butan-2-yl-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is LOPIIZGDHRFZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O/c1-4-8(2)17-9(3)16-18(13(17)19)12-6-10(14)5-11(15)7-12/h5-8H,4H2,1-3H3.
What are the key properties of 4-butan-2-yl-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one?
4-butan-2-yl-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 267.28 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-(3,5-difluorophenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 174961104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).