3-pyridin-2-yl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium

C10H12N5+ — CID 136719732

IUPAC3-pyridin-2-yl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium
SMILESc1ccc(-c2[nH]nc3[n+]2CCCN3)nc1
InChIInChI=1S/C10H11N5/c1-2-5-11-8(4-1)9-13-14-10-12-6-3-7-15(9)10/h1-2,4-5H,3,6-7H2,(H,11,12,14)/p+1
InChIKeyPGHYRQZZACCURJ-UHFFFAOYSA-O
MW202.24 g/mol
LogP0.57
Rot. Bonds1

About 3-pyridin-2-yl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium

3-pyridin-2-yl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium (PubChem CID 136719732) has the molecular formula C10H12N5+ and a molecular weight of 202.24 g/mol. Its IUPAC name is 3-pyridin-2-yl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium.

Molecular Properties

Compound Name3-pyridin-2-yl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium
PubChem CID136719732
Molecular FormulaC10H12N5+
Molecular Weight202.24 g/mol
Exact Mass202.11
IUPAC Name3-pyridin-2-yl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium
SMILESc1ccc(-c2[nH]nc3[n+]2CCCN3)nc1
InChIInChI=1S/C10H11N5/c1-2-5-11-8(4-1)9-13-14-10-12-6-3-7-15(9)10/h1-2,4-5H,3,6-7H2,(H,11,12,14)/p+1
InChIKeyPGHYRQZZACCURJ-UHFFFAOYSA-O
XLogP0.57
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-pyridin-2-yl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium with MolForge

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Related Compounds

3-(2-fluorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium
CID 136719718
2-(2,3-dihydro-1H-pyrrol-4-yl)pyridine
CID 88971870
nickel;tris(2-pyridin-2-ylpyridine)
CID 76737267
bis(2-pyridin-2-ylpyridine);ruthenium
CID 87118114
tris(2-pyridin-2-ylpyridine);ruthenium
CID 6100643
2-pyridin-2-ylpyridine;ruthenium(2+)
CID 140596360
2-pyridin-2-ylpyridine;hydroiodide
CID 172833113
2-pyridin-2-ylpyridine;rhenium;tetrachloride
CID 52939847
2-pyridin-2-ylpyridine;dihydroiodide
CID 173445353
2-(5-pyridin-2-ylselenophen-2-yl)pyridine
CID 12006464
disodium;hydride;2-pyridin-2-ylpyridine
CID 174959125
pyrrolo[3,2-b]azepine
CID 66934182

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-2-yl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium?
The IUPAC name of 3-pyridin-2-yl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium (CID 136719732) is 3-pyridin-2-yl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium.
What is the SMILES notation for 3-pyridin-2-yl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium?
The canonical SMILES for 3-pyridin-2-yl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium is c1ccc(-c2[nH]nc3[n+]2CCCN3)nc1.
What is the InChIKey of 3-pyridin-2-yl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium?
The InChIKey is PGHYRQZZACCURJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H11N5/c1-2-5-11-8(4-1)9-13-14-10-12-6-3-7-15(9)10/h1-2,4-5H,3,6-7H2,(H,11,12,14)/p+1.
What are the key properties of 3-pyridin-2-yl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium?
3-pyridin-2-yl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium has a molecular weight of 202.24 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-yl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium is sourced from PubChem (CID 136719732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).