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

C20H22FN5O2 — CID 154826662

IUPAC4-[(5-fluoro-2-methoxyphenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1ccc(F)cc1Cn1c(C)nn(-c2ccc(C3CNNC3)cc2)c1=O
InChIInChI=1S/C20H22FN5O2/c1-13-24-26(18-6-3-14(4-7-18)16-10-22-23-11-16)20(27)25(13)12-15-9-17(21)5-8-19(15)28-2/h3-9,16,22-23H,10-12H2,1-2H3
InChIKeyOVNCIRVKKFYYAJ-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.73
Rot. Bonds5

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

4-[(5-fluoro-2-methoxyphenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 154826662) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 4-[(5-fluoro-2-methoxyphenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(5-fluoro-2-methoxyphenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
PubChem CID154826662
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name4-[(5-fluoro-2-methoxyphenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCOc1ccc(F)cc1Cn1c(C)nn(-c2ccc(C3CNNC3)cc2)c1=O
InChIInChI=1S/C20H22FN5O2/c1-13-24-26(18-6-3-14(4-7-18)16-10-22-23-11-16)20(27)25(13)12-15-9-17(21)5-8-19(15)28-2/h3-9,16,22-23H,10-12H2,1-2H3
InChIKeyOVNCIRVKKFYYAJ-UHFFFAOYSA-N
XLogP1.73
TPSA73.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-methoxyphenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[(5-fluoro-2-methoxyphenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (CID 154826662) is 4-[(5-fluoro-2-methoxyphenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(5-fluoro-2-methoxyphenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(5-fluoro-2-methoxyphenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is COc1ccc(F)cc1Cn1c(C)nn(-c2ccc(C3CNNC3)cc2)c1=O.
What is the InChIKey of 4-[(5-fluoro-2-methoxyphenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The InChIKey is OVNCIRVKKFYYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-13-24-26(18-6-3-14(4-7-18)16-10-22-23-11-16)20(27)25(13)12-15-9-17(21)5-8-19(15)28-2/h3-9,16,22-23H,10-12H2,1-2H3.
What are the key properties of 4-[(5-fluoro-2-methoxyphenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
4-[(5-fluoro-2-methoxyphenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one has a molecular weight of 383.43 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-methoxyphenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 154826662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).