1-pyridazin-3-yl-1,3,5-triazin-1-ium

C7H6N5+ — CID 123936998

IUPAC1-pyridazin-3-yl-1,3,5-triazin-1-ium
SMILESc1cnnc(-[n+]2cncnc2)c1
InChIInChI=1S/C7H6N5/c1-2-7(11-10-3-1)12-5-8-4-9-6-12/h1-6H/q+1
InChIKeyWCVMBNIYAFBSOX-UHFFFAOYSA-N
MW160.16 g/mol
LogP-0.46
Rot. Bonds1

About 1-pyridazin-3-yl-1,3,5-triazin-1-ium

1-pyridazin-3-yl-1,3,5-triazin-1-ium (PubChem CID 123936998) has the molecular formula C7H6N5+ and a molecular weight of 160.16 g/mol. Its IUPAC name is 1-pyridazin-3-yl-1,3,5-triazin-1-ium.

Molecular Properties

Compound Name1-pyridazin-3-yl-1,3,5-triazin-1-ium
PubChem CID123936998
Molecular FormulaC7H6N5+
Molecular Weight160.16 g/mol
Exact Mass160.06
IUPAC Name1-pyridazin-3-yl-1,3,5-triazin-1-ium
SMILESc1cnnc(-[n+]2cncnc2)c1
InChIInChI=1S/C7H6N5/c1-2-7(11-10-3-1)12-5-8-4-9-6-12/h1-6H/q+1
InChIKeyWCVMBNIYAFBSOX-UHFFFAOYSA-N
XLogP-0.46
TPSA55.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.16
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-pyridazin-3-yl-1,3,5-triazin-1-ium?
The IUPAC name of 1-pyridazin-3-yl-1,3,5-triazin-1-ium (CID 123936998) is 1-pyridazin-3-yl-1,3,5-triazin-1-ium.
What is the SMILES notation for 1-pyridazin-3-yl-1,3,5-triazin-1-ium?
The canonical SMILES for 1-pyridazin-3-yl-1,3,5-triazin-1-ium is c1cnnc(-[n+]2cncnc2)c1.
What is the InChIKey of 1-pyridazin-3-yl-1,3,5-triazin-1-ium?
The InChIKey is WCVMBNIYAFBSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N5/c1-2-7(11-10-3-1)12-5-8-4-9-6-12/h1-6H/q+1.
What are the key properties of 1-pyridazin-3-yl-1,3,5-triazin-1-ium?
1-pyridazin-3-yl-1,3,5-triazin-1-ium has a molecular weight of 160.16 g/mol, XLogP of -0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridazin-3-yl-1,3,5-triazin-1-ium is sourced from PubChem (CID 123936998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).