2-[2-(3,4-difluorophenyl)ethyl]-4-methyl-1,2,4-triazol-3-one

C11H11F2N3O — CID 75517511

IUPAC2-[2-(3,4-difluorophenyl)ethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CCc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C11H11F2N3O/c1-15-7-14-16(11(15)17)5-4-8-2-3-9(12)10(13)6-8/h2-3,6-7H,4-5H2,1H3
InChIKeyGRUGLSNOZCTEFZ-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.10
Rot. Bonds3

About 2-[2-(3,4-difluorophenyl)ethyl]-4-methyl-1,2,4-triazol-3-one

2-[2-(3,4-difluorophenyl)ethyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 75517511) has the molecular formula C11H11F2N3O and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)ethyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)ethyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID75517511
Molecular FormulaC11H11F2N3O
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name2-[2-(3,4-difluorophenyl)ethyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(CCc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C11H11F2N3O/c1-15-7-14-16(11(15)17)5-4-8-2-3-9(12)10(13)6-8/h2-3,6-7H,4-5H2,1H3
InChIKeyGRUGLSNOZCTEFZ-UHFFFAOYSA-N
XLogP1.10
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)ethyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[2-(3,4-difluorophenyl)ethyl]-4-methyl-1,2,4-triazol-3-one (CID 75517511) is 2-[2-(3,4-difluorophenyl)ethyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)ethyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)ethyl]-4-methyl-1,2,4-triazol-3-one is Cn1cnn(CCc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)ethyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is GRUGLSNOZCTEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O/c1-15-7-14-16(11(15)17)5-4-8-2-3-9(12)10(13)6-8/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 2-[2-(3,4-difluorophenyl)ethyl]-4-methyl-1,2,4-triazol-3-one?
2-[2-(3,4-difluorophenyl)ethyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 239.23 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)ethyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 75517511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).