6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-1,2,4-triazin-5-one

C12H12FN3O — CID 156875339

IUPAC6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(C(C)c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C12H12FN3O/c1-7(9-3-5-10(13)6-4-9)11-12(17)14-8(2)15-16-11/h3-7H,1-2H3,(H,14,15,17)
InChIKeyOSSDSOFHMBAVRH-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.76
Rot. Bonds2

About 6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-1,2,4-triazin-5-one

6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-1,2,4-triazin-5-one (PubChem CID 156875339) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-1,2,4-triazin-5-one
PubChem CID156875339
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(C(C)c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C12H12FN3O/c1-7(9-3-5-10(13)6-4-9)11-12(17)14-8(2)15-16-11/h3-7H,1-2H3,(H,14,15,17)
InChIKeyOSSDSOFHMBAVRH-UHFFFAOYSA-N
XLogP1.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-1,2,4-triazin-5-one (CID 156875339) is 6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(C(C)c2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is OSSDSOFHMBAVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-7(9-3-5-10(13)6-4-9)11-12(17)14-8(2)15-16-11/h3-7H,1-2H3,(H,14,15,17).
What are the key properties of 6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-1,2,4-triazin-5-one?
6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 233.25 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-fluorophenyl)ethyl]-3-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 156875339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).