2-chloro-4-phenyl-6-piperazin-4-ium-1-yl-1,3,5-triazine chloride

C13H15Cl2N5 — CID 110178350

IUPAC2-chloro-4-phenyl-6-piperazin-4-ium-1-yl-1,3,5-triazine chloride
SMILESClc1nc(-c2ccccc2)nc(N2CC[NH2+]CC2)n1.[Cl-]
InChIInChI=1S/C13H14ClN5.ClH/c14-12-16-11(10-4-2-1-3-5-10)17-13(18-12)19-8-6-15-7-9-19;/h1-5,15H,6-9H2;1H
InChIKeyXAAIVTXBYCXZER-UHFFFAOYSA-N
MW312.20 g/mol
LogP-2.42
Rot. Bonds2

About 2-chloro-4-phenyl-6-piperazin-4-ium-1-yl-1,3,5-triazine chloride

2-chloro-4-phenyl-6-piperazin-4-ium-1-yl-1,3,5-triazine chloride (PubChem CID 110178350) has the molecular formula C13H15Cl2N5 and a molecular weight of 312.20 g/mol. Its IUPAC name is 2-chloro-4-phenyl-6-piperazin-4-ium-1-yl-1,3,5-triazine chloride.

Molecular Properties

Compound Name2-chloro-4-phenyl-6-piperazin-4-ium-1-yl-1,3,5-triazine chloride
PubChem CID110178350
Molecular FormulaC13H15Cl2N5
Molecular Weight312.20 g/mol
Exact Mass311.07
IUPAC Name2-chloro-4-phenyl-6-piperazin-4-ium-1-yl-1,3,5-triazine chloride
SMILESClc1nc(-c2ccccc2)nc(N2CC[NH2+]CC2)n1.[Cl-]
InChIInChI=1S/C13H14ClN5.ClH/c14-12-16-11(10-4-2-1-3-5-10)17-13(18-12)19-8-6-15-7-9-19;/h1-5,15H,6-9H2;1H
InChIKeyXAAIVTXBYCXZER-UHFFFAOYSA-N
XLogP-2.42
TPSA58.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 5-2.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-phenyl-6-piperazin-4-ium-1-yl-1,3,5-triazine chloride?
The IUPAC name of 2-chloro-4-phenyl-6-piperazin-4-ium-1-yl-1,3,5-triazine chloride (CID 110178350) is 2-chloro-4-phenyl-6-piperazin-4-ium-1-yl-1,3,5-triazine chloride.
What is the SMILES notation for 2-chloro-4-phenyl-6-piperazin-4-ium-1-yl-1,3,5-triazine chloride?
The canonical SMILES for 2-chloro-4-phenyl-6-piperazin-4-ium-1-yl-1,3,5-triazine chloride is Clc1nc(-c2ccccc2)nc(N2CC[NH2+]CC2)n1.[Cl-].
What is the InChIKey of 2-chloro-4-phenyl-6-piperazin-4-ium-1-yl-1,3,5-triazine chloride?
The InChIKey is XAAIVTXBYCXZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5.ClH/c14-12-16-11(10-4-2-1-3-5-10)17-13(18-12)19-8-6-15-7-9-19;/h1-5,15H,6-9H2;1H.
What are the key properties of 2-chloro-4-phenyl-6-piperazin-4-ium-1-yl-1,3,5-triazine chloride?
2-chloro-4-phenyl-6-piperazin-4-ium-1-yl-1,3,5-triazine chloride has a molecular weight of 312.20 g/mol, XLogP of -2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-phenyl-6-piperazin-4-ium-1-yl-1,3,5-triazine chloride is sourced from PubChem (CID 110178350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).