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

C24H30FN7O2 — CID 154826689

IUPAC4-[(3-fluoro-5-methoxyphenyl)methyl]-5-(piperazin-1-ylmethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1cc(F)cc(Cn2c(CN3CCNCC3)nn(-c3ccc(C4CNNC4)cc3)c2=O)c1
InChIInChI=1S/C24H30FN7O2/c1-34-22-11-17(10-20(25)12-22)15-31-23(16-30-8-6-26-7-9-30)29-32(24(31)33)21-4-2-18(3-5-21)19-13-27-28-14-19/h2-5,10-12,19,26-28H,6-9,13-16H2,1H3
InChIKeyYHUWTRMJEHBQBQ-UHFFFAOYSA-N
MW467.55 g/mol
LogP0.83
Rot. Bonds7

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

4-[(3-fluoro-5-methoxyphenyl)methyl]-5-(piperazin-1-ylmethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 154826689) has the molecular formula C24H30FN7O2 and a molecular weight of 467.55 g/mol. Its IUPAC name is 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-(piperazin-1-ylmethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(3-fluoro-5-methoxyphenyl)methyl]-5-(piperazin-1-ylmethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
PubChem CID154826689
Molecular FormulaC24H30FN7O2
Molecular Weight467.55 g/mol
Exact Mass467.24
IUPAC Name4-[(3-fluoro-5-methoxyphenyl)methyl]-5-(piperazin-1-ylmethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1cc(F)cc(Cn2c(CN3CCNCC3)nn(-c3ccc(C4CNNC4)cc3)c2=O)c1
InChIInChI=1S/C24H30FN7O2/c1-34-22-11-17(10-20(25)12-22)15-31-23(16-30-8-6-26-7-9-30)29-32(24(31)33)21-4-2-18(3-5-21)19-13-27-28-14-19/h2-5,10-12,19,26-28H,6-9,13-16H2,1H3
InChIKeyYHUWTRMJEHBQBQ-UHFFFAOYSA-N
XLogP0.83
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-(piperazin-1-ylmethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-(piperazin-1-ylmethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (CID 154826689) is 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-(piperazin-1-ylmethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-(piperazin-1-ylmethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-(piperazin-1-ylmethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is COc1cc(F)cc(Cn2c(CN3CCNCC3)nn(-c3ccc(C4CNNC4)cc3)c2=O)c1.
What is the InChIKey of 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-(piperazin-1-ylmethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The InChIKey is YHUWTRMJEHBQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O2/c1-34-22-11-17(10-20(25)12-22)15-31-23(16-30-8-6-26-7-9-30)29-32(24(31)33)21-4-2-18(3-5-21)19-13-27-28-14-19/h2-5,10-12,19,26-28H,6-9,13-16H2,1H3.
What are the key properties of 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-(piperazin-1-ylmethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
4-[(3-fluoro-5-methoxyphenyl)methyl]-5-(piperazin-1-ylmethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one has a molecular weight of 467.55 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-(piperazin-1-ylmethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 154826689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).