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

C21H24FN5O — CID 154826646

IUPAC2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one
SMILESCCc1cc(-n2nc(C)n(Cc3cccc(F)c3)c2=O)ccc1C1CNNC1
InChIInChI=1S/C21H24FN5O/c1-3-16-10-19(7-8-20(16)17-11-23-24-12-17)27-21(28)26(14(2)25-27)13-15-5-4-6-18(22)9-15/h4-10,17,23-24H,3,11-13H2,1-2H3
InChIKeyAXNNDWKZYSQPMX-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.28
Rot. Bonds5

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

2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one (PubChem CID 154826646) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one
PubChem CID154826646
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one
SMILESCCc1cc(-n2nc(C)n(Cc3cccc(F)c3)c2=O)ccc1C1CNNC1
InChIInChI=1S/C21H24FN5O/c1-3-16-10-19(7-8-20(16)17-11-23-24-12-17)27-21(28)26(14(2)25-27)13-15-5-4-6-18(22)9-15/h4-10,17,23-24H,3,11-13H2,1-2H3
InChIKeyAXNNDWKZYSQPMX-UHFFFAOYSA-N
XLogP2.28
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one (CID 154826646) is 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one is CCc1cc(-n2nc(C)n(Cc3cccc(F)c3)c2=O)ccc1C1CNNC1.
What is the InChIKey of 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
The InChIKey is AXNNDWKZYSQPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-3-16-10-19(7-8-20(16)17-11-23-24-12-17)27-21(28)26(14(2)25-27)13-15-5-4-6-18(22)9-15/h4-10,17,23-24H,3,11-13H2,1-2H3.
What are the key properties of 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one?
2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 381.46 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-pyrazolidin-4-ylphenyl)-4-[(3-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 154826646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).