1-butyl-5-phenyl-3-piperidin-1-yl-1,2,4-triazin-1-ium

C18H25N4+ — CID 6405341

IUPAC1-butyl-5-phenyl-3-piperidin-1-yl-1,2,4-triazin-1-ium
SMILESCCCC[n+]1cc(-c2ccccc2)nc(N2CCCCC2)n1
InChIInChI=1S/C18H25N4/c1-2-3-14-22-15-17(16-10-6-4-7-11-16)19-18(20-22)21-12-8-5-9-13-21/h4,6-7,10-11,15H,2-3,5,8-9,12-14H2,1H3/q+1
InChIKeyVSVKQWDXHFYGHQ-UHFFFAOYSA-N
MW297.43 g/mol
LogP3.22
Rot. Bonds5

About 1-butyl-5-phenyl-3-piperidin-1-yl-1,2,4-triazin-1-ium

1-butyl-5-phenyl-3-piperidin-1-yl-1,2,4-triazin-1-ium (PubChem CID 6405341) has the molecular formula C18H25N4+ and a molecular weight of 297.43 g/mol. Its IUPAC name is 1-butyl-5-phenyl-3-piperidin-1-yl-1,2,4-triazin-1-ium.

Molecular Properties

Compound Name1-butyl-5-phenyl-3-piperidin-1-yl-1,2,4-triazin-1-ium
PubChem CID6405341
Molecular FormulaC18H25N4+
Molecular Weight297.43 g/mol
Exact Mass297.21
IUPAC Name1-butyl-5-phenyl-3-piperidin-1-yl-1,2,4-triazin-1-ium
SMILESCCCC[n+]1cc(-c2ccccc2)nc(N2CCCCC2)n1
InChIInChI=1S/C18H25N4/c1-2-3-14-22-15-17(16-10-6-4-7-11-16)19-18(20-22)21-12-8-5-9-13-21/h4,6-7,10-11,15H,2-3,5,8-9,12-14H2,1H3/q+1
InChIKeyVSVKQWDXHFYGHQ-UHFFFAOYSA-N
XLogP3.22
TPSA32.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-phenyl-3-piperidin-1-yl-1,2,4-triazin-1-ium?
The IUPAC name of 1-butyl-5-phenyl-3-piperidin-1-yl-1,2,4-triazin-1-ium (CID 6405341) is 1-butyl-5-phenyl-3-piperidin-1-yl-1,2,4-triazin-1-ium.
What is the SMILES notation for 1-butyl-5-phenyl-3-piperidin-1-yl-1,2,4-triazin-1-ium?
The canonical SMILES for 1-butyl-5-phenyl-3-piperidin-1-yl-1,2,4-triazin-1-ium is CCCC[n+]1cc(-c2ccccc2)nc(N2CCCCC2)n1.
What is the InChIKey of 1-butyl-5-phenyl-3-piperidin-1-yl-1,2,4-triazin-1-ium?
The InChIKey is VSVKQWDXHFYGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N4/c1-2-3-14-22-15-17(16-10-6-4-7-11-16)19-18(20-22)21-12-8-5-9-13-21/h4,6-7,10-11,15H,2-3,5,8-9,12-14H2,1H3/q+1.
What are the key properties of 1-butyl-5-phenyl-3-piperidin-1-yl-1,2,4-triazin-1-ium?
1-butyl-5-phenyl-3-piperidin-1-yl-1,2,4-triazin-1-ium has a molecular weight of 297.43 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-phenyl-3-piperidin-1-yl-1,2,4-triazin-1-ium is sourced from PubChem (CID 6405341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).