5-butyl-4-ethyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one

C19H28N6O2 — CID 70759612

IUPAC5-butyl-4-ethyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(CC(=O)N2CCN(c3ccccn3)CC2)c(=O)n1CC
InChIInChI=1S/C19H28N6O2/c1-3-5-8-17-21-25(19(27)24(17)4-2)15-18(26)23-13-11-22(12-14-23)16-9-6-7-10-20-16/h6-7,9-10H,3-5,8,11-15H2,1-2H3
InChIKeyVBUMIADBCNXYGZ-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.15
Rot. Bonds7

About 5-butyl-4-ethyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one

5-butyl-4-ethyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one (PubChem CID 70759612) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 5-butyl-4-ethyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-butyl-4-ethyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one
PubChem CID70759612
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name5-butyl-4-ethyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one
SMILESCCCCc1nn(CC(=O)N2CCN(c3ccccn3)CC2)c(=O)n1CC
InChIInChI=1S/C19H28N6O2/c1-3-5-8-17-21-25(19(27)24(17)4-2)15-18(26)23-13-11-22(12-14-23)16-9-6-7-10-20-16/h6-7,9-10H,3-5,8,11-15H2,1-2H3
InChIKeyVBUMIADBCNXYGZ-UHFFFAOYSA-N
XLogP1.15
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-ethyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one?
The IUPAC name of 5-butyl-4-ethyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one (CID 70759612) is 5-butyl-4-ethyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-butyl-4-ethyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-butyl-4-ethyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one is CCCCc1nn(CC(=O)N2CCN(c3ccccn3)CC2)c(=O)n1CC.
What is the InChIKey of 5-butyl-4-ethyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one?
The InChIKey is VBUMIADBCNXYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-3-5-8-17-21-25(19(27)24(17)4-2)15-18(26)23-13-11-22(12-14-23)16-9-6-7-10-20-16/h6-7,9-10H,3-5,8,11-15H2,1-2H3.
What are the key properties of 5-butyl-4-ethyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one?
5-butyl-4-ethyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one has a molecular weight of 372.47 g/mol, XLogP of 1.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-ethyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 70759612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).