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

C19H20FN5O — CID 154826621

IUPAC4-[(3-fluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(C3CNNC3)cc2)c(=O)n1Cc1cccc(F)c1
InChIInChI=1S/C19H20FN5O/c1-13-23-25(18-7-5-15(6-8-18)16-10-21-22-11-16)19(26)24(13)12-14-3-2-4-17(20)9-14/h2-9,16,21-22H,10-12H2,1H3
InChIKeyRZAKJHBWLHBXHT-UHFFFAOYSA-N
MW353.40 g/mol
LogP1.72
Rot. Bonds4

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

4-[(3-fluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 154826621) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
PubChem CID154826621
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name4-[(3-fluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(C3CNNC3)cc2)c(=O)n1Cc1cccc(F)c1
InChIInChI=1S/C19H20FN5O/c1-13-23-25(18-7-5-15(6-8-18)16-10-21-22-11-16)19(26)24(13)12-14-3-2-4-17(20)9-14/h2-9,16,21-22H,10-12H2,1H3
InChIKeyRZAKJHBWLHBXHT-UHFFFAOYSA-N
XLogP1.72
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (CID 154826621) is 4-[(3-fluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is Cc1nn(-c2ccc(C3CNNC3)cc2)c(=O)n1Cc1cccc(F)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The InChIKey is RZAKJHBWLHBXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-13-23-25(18-7-5-15(6-8-18)16-10-21-22-11-16)19(26)24(13)12-14-3-2-4-17(20)9-14/h2-9,16,21-22H,10-12H2,1H3.
What are the key properties of 4-[(3-fluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
4-[(3-fluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one has a molecular weight of 353.40 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-5-methyl-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 154826621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).