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

C22H27FN6O3 — CID 154826688

IUPAC4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(2-hydroxyethylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1cc(F)cc(Cn2c(CNCCO)nn(-c3ccc(C4CNNC4)cc3)c2=O)c1
InChIInChI=1S/C22H27FN6O3/c1-32-20-9-15(8-18(23)10-20)14-28-21(13-24-6-7-30)27-29(22(28)31)19-4-2-16(3-5-19)17-11-25-26-12-17/h2-5,8-10,17,24-26,30H,6-7,11-14H2,1H3
InChIKeyHWVHFTQCLZQAQO-UHFFFAOYSA-N
MW442.50 g/mol
LogP0.50
Rot. Bonds9

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

4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(2-hydroxyethylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 154826688) has the molecular formula C22H27FN6O3 and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(2-hydroxyethylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(2-hydroxyethylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
PubChem CID154826688
Molecular FormulaC22H27FN6O3
Molecular Weight442.50 g/mol
Exact Mass442.21
IUPAC Name4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(2-hydroxyethylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1cc(F)cc(Cn2c(CNCCO)nn(-c3ccc(C4CNNC4)cc3)c2=O)c1
InChIInChI=1S/C22H27FN6O3/c1-32-20-9-15(8-18(23)10-20)14-28-21(13-24-6-7-30)27-29(22(28)31)19-4-2-16(3-5-19)17-11-25-26-12-17/h2-5,8-10,17,24-26,30H,6-7,11-14H2,1H3
InChIKeyHWVHFTQCLZQAQO-UHFFFAOYSA-N
XLogP0.50
TPSA105.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(2-hydroxyethylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(2-hydroxyethylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (CID 154826688) is 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(2-hydroxyethylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(2-hydroxyethylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(2-hydroxyethylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is COc1cc(F)cc(Cn2c(CNCCO)nn(-c3ccc(C4CNNC4)cc3)c2=O)c1.
What is the InChIKey of 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(2-hydroxyethylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The InChIKey is HWVHFTQCLZQAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O3/c1-32-20-9-15(8-18(23)10-20)14-28-21(13-24-6-7-30)27-29(22(28)31)19-4-2-16(3-5-19)17-11-25-26-12-17/h2-5,8-10,17,24-26,30H,6-7,11-14H2,1H3.
What are the key properties of 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(2-hydroxyethylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(2-hydroxyethylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one has a molecular weight of 442.50 g/mol, XLogP of 0.50, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-5-methoxyphenyl)methyl]-5-[(2-hydroxyethylamino)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 154826688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).