4-[(2-fluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one

C18H18FN5O — CID 154826571

IUPAC4-[(2-fluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2ccccc2F)cnn1-c1ccc(C2CNNC2)cc1
InChIInChI=1S/C18H18FN5O/c19-17-4-2-1-3-14(17)11-23-12-22-24(18(23)25)16-7-5-13(6-8-16)15-9-20-21-10-15/h1-8,12,15,20-21H,9-11H2
InChIKeyPZIHCKANBBBESW-UHFFFAOYSA-N
MW339.37 g/mol
LogP1.41
Rot. Bonds4

About 4-[(2-fluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one

4-[(2-fluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 154826571) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
PubChem CID154826571
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name4-[(2-fluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESO=c1n(Cc2ccccc2F)cnn1-c1ccc(C2CNNC2)cc1
InChIInChI=1S/C18H18FN5O/c19-17-4-2-1-3-14(17)11-23-12-22-24(18(23)25)16-7-5-13(6-8-16)15-9-20-21-10-15/h1-8,12,15,20-21H,9-11H2
InChIKeyPZIHCKANBBBESW-UHFFFAOYSA-N
XLogP1.41
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (CID 154826571) is 4-[(2-fluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is O=c1n(Cc2ccccc2F)cnn1-c1ccc(C2CNNC2)cc1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The InChIKey is PZIHCKANBBBESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c19-17-4-2-1-3-14(17)11-23-12-22-24(18(23)25)16-7-5-13(6-8-16)15-9-20-21-10-15/h1-8,12,15,20-21H,9-11H2.
What are the key properties of 4-[(2-fluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
4-[(2-fluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one has a molecular weight of 339.37 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 154826571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).