4-[(5-bromo-2-fluorophenyl)methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one

C11H11BrFN3O2 — CID 12056519

IUPAC4-[(5-bromo-2-fluorophenyl)methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1Cc1cc(Br)ccc1F
InChIInChI=1S/C11H11BrFN3O2/c1-15-11(17)16(10(14-15)18-2)6-7-5-8(12)3-4-9(7)13/h3-5H,6H2,1-2H3
InChIKeyFKCNKGYOYHHJNE-UHFFFAOYSA-N
MW316.13 g/mol
LogP1.54
Rot. Bonds3

About 4-[(5-bromo-2-fluorophenyl)methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one

4-[(5-bromo-2-fluorophenyl)methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one (PubChem CID 12056519) has the molecular formula C11H11BrFN3O2 and a molecular weight of 316.13 g/mol. Its IUPAC name is 4-[(5-bromo-2-fluorophenyl)methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(5-bromo-2-fluorophenyl)methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
PubChem CID12056519
Molecular FormulaC11H11BrFN3O2
Molecular Weight316.13 g/mol
Exact Mass315.00
IUPAC Name4-[(5-bromo-2-fluorophenyl)methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1Cc1cc(Br)ccc1F
InChIInChI=1S/C11H11BrFN3O2/c1-15-11(17)16(10(14-15)18-2)6-7-5-8(12)3-4-9(7)13/h3-5H,6H2,1-2H3
InChIKeyFKCNKGYOYHHJNE-UHFFFAOYSA-N
XLogP1.54
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-fluorophenyl)methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[(5-bromo-2-fluorophenyl)methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one (CID 12056519) is 4-[(5-bromo-2-fluorophenyl)methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(5-bromo-2-fluorophenyl)methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(5-bromo-2-fluorophenyl)methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one is COc1nn(C)c(=O)n1Cc1cc(Br)ccc1F.
What is the InChIKey of 4-[(5-bromo-2-fluorophenyl)methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
The InChIKey is FKCNKGYOYHHJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O2/c1-15-11(17)16(10(14-15)18-2)6-7-5-8(12)3-4-9(7)13/h3-5H,6H2,1-2H3.
What are the key properties of 4-[(5-bromo-2-fluorophenyl)methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one?
4-[(5-bromo-2-fluorophenyl)methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one has a molecular weight of 316.13 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-fluorophenyl)methyl]-5-methoxy-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 12056519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).