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

C22H27FN6O2 — CID 154826685

IUPAC5-[(dimethylamino)methyl]-4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1cc(F)cc(Cn2c(CN(C)C)nn(-c3ccc(C4CNNC4)cc3)c2=O)c1
InChIInChI=1S/C22H27FN6O2/c1-27(2)14-21-26-29(19-6-4-16(5-7-19)17-11-24-25-12-17)22(30)28(21)13-15-8-18(23)10-20(9-15)31-3/h4-10,17,24-25H,11-14H2,1-3H3
InChIKeySGAOSHATAYSBDD-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.48
Rot. Bonds7

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

5-[(dimethylamino)methyl]-4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 154826685) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
PubChem CID154826685
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name5-[(dimethylamino)methyl]-4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1cc(F)cc(Cn2c(CN(C)C)nn(-c3ccc(C4CNNC4)cc3)c2=O)c1
InChIInChI=1S/C22H27FN6O2/c1-27(2)14-21-26-29(19-6-4-16(5-7-19)17-11-24-25-12-17)22(30)28(21)13-15-8-18(23)10-20(9-15)31-3/h4-10,17,24-25H,11-14H2,1-3H3
InChIKeySGAOSHATAYSBDD-UHFFFAOYSA-N
XLogP1.48
TPSA76.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-[(dimethylamino)methyl]-4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (CID 154826685) is 5-[(dimethylamino)methyl]-4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(dimethylamino)methyl]-4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(dimethylamino)methyl]-4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is COc1cc(F)cc(Cn2c(CN(C)C)nn(-c3ccc(C4CNNC4)cc3)c2=O)c1.
What is the InChIKey of 5-[(dimethylamino)methyl]-4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The InChIKey is SGAOSHATAYSBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-27(2)14-21-26-29(19-6-4-16(5-7-19)17-11-24-25-12-17)22(30)28(21)13-15-8-18(23)10-20(9-15)31-3/h4-10,17,24-25H,11-14H2,1-3H3.
What are the key properties of 5-[(dimethylamino)methyl]-4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
5-[(dimethylamino)methyl]-4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one has a molecular weight of 426.50 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-4-[(3-fluoro-5-methoxyphenyl)methyl]-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 154826685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).