4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one

C19H20FN5O2 — CID 154826563

IUPAC4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1cc(F)cc(Cn2cnn(-c3ccc(C4CNNC4)cc3)c2=O)c1
InChIInChI=1S/C19H20FN5O2/c1-27-18-7-13(6-16(20)8-18)11-24-12-23-25(19(24)26)17-4-2-14(3-5-17)15-9-21-22-10-15/h2-8,12,15,21-22H,9-11H2,1H3
InChIKeyFYPPFLBOCMOJHQ-UHFFFAOYSA-N
MW369.40 g/mol
LogP1.42
Rot. Bonds5

About 4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one

4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 154826563) has the molecular formula C19H20FN5O2 and a molecular weight of 369.40 g/mol. Its IUPAC name is 4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
PubChem CID154826563
Molecular FormulaC19H20FN5O2
Molecular Weight369.40 g/mol
Exact Mass369.16
IUPAC Name4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1cc(F)cc(Cn2cnn(-c3ccc(C4CNNC4)cc3)c2=O)c1
InChIInChI=1S/C19H20FN5O2/c1-27-18-7-13(6-16(20)8-18)11-24-12-23-25(19(24)26)17-4-2-14(3-5-17)15-9-21-22-10-15/h2-8,12,15,21-22H,9-11H2,1H3
InChIKeyFYPPFLBOCMOJHQ-UHFFFAOYSA-N
XLogP1.42
TPSA73.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (CID 154826563) is 4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is COc1cc(F)cc(Cn2cnn(-c3ccc(C4CNNC4)cc3)c2=O)c1.
What is the InChIKey of 4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The InChIKey is FYPPFLBOCMOJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2/c1-27-18-7-13(6-16(20)8-18)11-24-12-23-25(19(24)26)17-4-2-14(3-5-17)15-9-21-22-10-15/h2-8,12,15,21-22H,9-11H2,1H3.
What are the key properties of 4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one has a molecular weight of 369.40 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 154826563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).