5-(4-chlorophenyl)-4-phenyl-2-(4-piperidin-1-ylbut-2-ynyl)-1,2,4-triazol-3-one

C23H23ClN4O — CID 71495176

IUPAC5-(4-chlorophenyl)-4-phenyl-2-(4-piperidin-1-ylbut-2-ynyl)-1,2,4-triazol-3-one
SMILESO=c1n(CC#CCN2CCCCC2)nc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C23H23ClN4O/c24-20-13-11-19(12-14-20)22-25-27(18-8-7-17-26-15-5-2-6-16-26)23(29)28(22)21-9-3-1-4-10-21/h1,3-4,9-14H,2,5-6,15-18H2
InChIKeyVWYWZFMHGUOHBJ-UHFFFAOYSA-N
MW406.92 g/mol
LogP3.84
Rot. Bonds4

About 5-(4-chlorophenyl)-4-phenyl-2-(4-piperidin-1-ylbut-2-ynyl)-1,2,4-triazol-3-one

5-(4-chlorophenyl)-4-phenyl-2-(4-piperidin-1-ylbut-2-ynyl)-1,2,4-triazol-3-one (PubChem CID 71495176) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-phenyl-2-(4-piperidin-1-ylbut-2-ynyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-phenyl-2-(4-piperidin-1-ylbut-2-ynyl)-1,2,4-triazol-3-one
PubChem CID71495176
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name5-(4-chlorophenyl)-4-phenyl-2-(4-piperidin-1-ylbut-2-ynyl)-1,2,4-triazol-3-one
SMILESO=c1n(CC#CCN2CCCCC2)nc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C23H23ClN4O/c24-20-13-11-19(12-14-20)22-25-27(18-8-7-17-26-15-5-2-6-16-26)23(29)28(22)21-9-3-1-4-10-21/h1,3-4,9-14H,2,5-6,15-18H2
InChIKeyVWYWZFMHGUOHBJ-UHFFFAOYSA-N
XLogP3.84
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-phenyl-2-(4-piperidin-1-ylbut-2-ynyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-4-phenyl-2-(4-piperidin-1-ylbut-2-ynyl)-1,2,4-triazol-3-one (CID 71495176) is 5-(4-chlorophenyl)-4-phenyl-2-(4-piperidin-1-ylbut-2-ynyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-4-phenyl-2-(4-piperidin-1-ylbut-2-ynyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-4-phenyl-2-(4-piperidin-1-ylbut-2-ynyl)-1,2,4-triazol-3-one is O=c1n(CC#CCN2CCCCC2)nc(-c2ccc(Cl)cc2)n1-c1ccccc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-phenyl-2-(4-piperidin-1-ylbut-2-ynyl)-1,2,4-triazol-3-one?
The InChIKey is VWYWZFMHGUOHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O/c24-20-13-11-19(12-14-20)22-25-27(18-8-7-17-26-15-5-2-6-16-26)23(29)28(22)21-9-3-1-4-10-21/h1,3-4,9-14H,2,5-6,15-18H2.
What are the key properties of 5-(4-chlorophenyl)-4-phenyl-2-(4-piperidin-1-ylbut-2-ynyl)-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-4-phenyl-2-(4-piperidin-1-ylbut-2-ynyl)-1,2,4-triazol-3-one has a molecular weight of 406.92 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-phenyl-2-(4-piperidin-1-ylbut-2-ynyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 71495176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).