4-(1-phenylethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one

C19H21N5O — CID 154826564

IUPAC4-(1-phenylethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCC(c1ccccc1)n1cnn(-c2ccc(C3CNNC3)cc2)c1=O
InChIInChI=1S/C19H21N5O/c1-14(15-5-3-2-4-6-15)23-13-22-24(19(23)25)18-9-7-16(8-10-18)17-11-20-21-12-17/h2-10,13-14,17,20-21H,11-12H2,1H3
InChIKeyHDSGDUHTERWRNZ-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.83
Rot. Bonds4

About 4-(1-phenylethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one

4-(1-phenylethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 154826564) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-(1-phenylethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(1-phenylethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
PubChem CID154826564
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name4-(1-phenylethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one
SMILESCC(c1ccccc1)n1cnn(-c2ccc(C3CNNC3)cc2)c1=O
InChIInChI=1S/C19H21N5O/c1-14(15-5-3-2-4-6-15)23-13-22-24(19(23)25)18-9-7-16(8-10-18)17-11-20-21-12-17/h2-10,13-14,17,20-21H,11-12H2,1H3
InChIKeyHDSGDUHTERWRNZ-UHFFFAOYSA-N
XLogP1.83
TPSA63.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-(1-phenylethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one (CID 154826564) is 4-(1-phenylethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(1-phenylethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-(1-phenylethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is CC(c1ccccc1)n1cnn(-c2ccc(C3CNNC3)cc2)c1=O.
What is the InChIKey of 4-(1-phenylethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
The InChIKey is HDSGDUHTERWRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-14(15-5-3-2-4-6-15)23-13-22-24(19(23)25)18-9-7-16(8-10-18)17-11-20-21-12-17/h2-10,13-14,17,20-21H,11-12H2,1H3.
What are the key properties of 4-(1-phenylethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one?
4-(1-phenylethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one has a molecular weight of 335.41 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylethyl)-2-(4-pyrazolidin-4-ylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 154826564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).