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

C21H24FN5O2 — CID 154826673

IUPAC4-[(3-fluorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCC(C)(O)c1nn(-c2ccc(C3CNNC3)cc2)c(=O)n1Cc1cccc(F)c1
InChIInChI=1S/C21H24FN5O2/c1-21(2,29)19-25-27(18-8-6-15(7-9-18)16-11-23-24-12-16)20(28)26(19)13-14-4-3-5-17(22)10-14/h3-10,16,23-24,29H,11-13H2,1-2H3
InChIKeyIYNXGHADTLNGQJ-UHFFFAOYSA-N
MW397.45 g/mol
LogP1.64
Rot. Bonds5

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

4-[(3-fluorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 154826673) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
PubChem CID154826673
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name4-[(3-fluorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCC(C)(O)c1nn(-c2ccc(C3CNNC3)cc2)c(=O)n1Cc1cccc(F)c1
InChIInChI=1S/C21H24FN5O2/c1-21(2,29)19-25-27(18-8-6-15(7-9-18)16-11-23-24-12-16)20(28)26(19)13-14-4-3-5-17(22)10-14/h3-10,16,23-24,29H,11-13H2,1-2H3
InChIKeyIYNXGHADTLNGQJ-UHFFFAOYSA-N
XLogP1.64
TPSA84.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (CID 154826673) is 4-[(3-fluorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is CC(C)(O)c1nn(-c2ccc(C3CNNC3)cc2)c(=O)n1Cc1cccc(F)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The InChIKey is IYNXGHADTLNGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-21(2,29)19-25-27(18-8-6-15(7-9-18)16-11-23-24-12-16)20(28)26(19)13-14-4-3-5-17(22)10-14/h3-10,16,23-24,29H,11-13H2,1-2H3.
What are the key properties of 4-[(3-fluorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
4-[(3-fluorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one has a molecular weight of 397.45 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-5-(2-hydroxypropan-2-yl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 154826673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).