2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium

C6H6N3+ — CID 123465064

IUPAC2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium
SMILESc1cc[n+]2c(c1)=NCN=2
InChIInChI=1S/C6H6N3/c1-2-4-9-6(3-1)7-5-8-9/h1-4H,5H2/q+1
InChIKeyQMDGQFPLRMTIEP-UHFFFAOYSA-N
MW120.13 g/mol
LogP-0.40
Rot. Bonds

About 2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium

2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium (PubChem CID 123465064) has the molecular formula C6H6N3+ and a molecular weight of 120.13 g/mol. Its IUPAC name is 2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium.

Molecular Properties

Compound Name2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium
PubChem CID123465064
Molecular FormulaC6H6N3+
Molecular Weight120.13 g/mol
Exact Mass120.06
IUPAC Name2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium
SMILESc1cc[n+]2c(c1)=NCN=2
InChIInChI=1S/C6H6N3/c1-2-4-9-6(3-1)7-5-8-9/h1-4H,5H2/q+1
InChIKeyQMDGQFPLRMTIEP-UHFFFAOYSA-N
XLogP-0.40
TPSA30.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.13
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium?
The IUPAC name of 2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium (CID 123465064) is 2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium.
What is the SMILES notation for 2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium?
The canonical SMILES for 2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium is c1cc[n+]2c(c1)=NCN=2.
What is the InChIKey of 2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium?
The InChIKey is QMDGQFPLRMTIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N3/c1-2-4-9-6(3-1)7-5-8-9/h1-4H,5H2/q+1.
What are the key properties of 2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium?
2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium has a molecular weight of 120.13 g/mol, XLogP of -0.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-[1,2,4]triazolo[1,5-a]pyridin-4-ium is sourced from PubChem (CID 123465064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).