2,5,7-trimethyl-2H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium

C8H11N4+ — CID 20578609

IUPAC2,5,7-trimethyl-2H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
SMILESCc1cc(C)[n+]2c(n1)=NC(C)N=2
InChIInChI=1S/C8H11N4/c1-5-4-6(2)12-8(9-5)10-7(3)11-12/h4,7H,1-3H3/q+1
InChIKeyVARUBABWEJWXTH-UHFFFAOYSA-N
MW163.20 g/mol
LogP-0.00
Rot. Bonds

About 2,5,7-trimethyl-2H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium

2,5,7-trimethyl-2H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium (PubChem CID 20578609) has the molecular formula C8H11N4+ and a molecular weight of 163.20 g/mol. Its IUPAC name is 2,5,7-trimethyl-2H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium.

Molecular Properties

Compound Name2,5,7-trimethyl-2H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
PubChem CID20578609
Molecular FormulaC8H11N4+
Molecular Weight163.20 g/mol
Exact Mass163.10
IUPAC Name2,5,7-trimethyl-2H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
SMILESCc1cc(C)[n+]2c(n1)=NC(C)N=2
InChIInChI=1S/C8H11N4/c1-5-4-6(2)12-8(9-5)10-7(3)11-12/h4,7H,1-3H3/q+1
InChIKeyVARUBABWEJWXTH-UHFFFAOYSA-N
XLogP-0.00
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 5-0.00
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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Related Compounds

1,2,4,6-tetramethylpyrimidin-1-ium
CID 3774525
4,6-dimethylpyrimidin-1-ium-1,2-diamine
CID 22220794
(2,6-dimethyl-4-pyridinyl)methanediol
CID 146515076
1,4,6-trimethylpyrimidin-1-ium-2-thiolate;yttrium
CID 59922663
1-(2,6-dimethyl-4-pyridinyl)ethanamine
CID 82417415
N-(4,6-dimethylpyrimidin-2-yl)-4,6-dimethylpyrimidin-2-amine
CID 155453170
cyclopropyl-(2,6-dimethyl-4-pyridinyl)methanol
CID 107502834
2,4-dimethyl-7-thia-5-aza-1-azonia-9-azanidabicyclo[4.3.0]nona-1,3,5-triene-8-thiol
CID 177483341
sulfane;2,4,6-trimethylpyridine
CID 69294176
2,6-dimethyl-4-[2,3,4-tris(2,6-dimethyl-4-pyridinyl)cyclopenta-1,3-dien-1-yl]pyridine
CID 101475098
4,6-dimethyl-2-(4-methylpiperidin-1-yl)pyrimidine
CID 78845238
N-(4,6-dimethylpyrimidin-2-yl)hydroxylamine
CID 13144367

Frequently Asked Questions

What is the IUPAC name of 2,5,7-trimethyl-2H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium?
The IUPAC name of 2,5,7-trimethyl-2H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium (CID 20578609) is 2,5,7-trimethyl-2H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium.
What is the SMILES notation for 2,5,7-trimethyl-2H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium?
The canonical SMILES for 2,5,7-trimethyl-2H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium is Cc1cc(C)[n+]2c(n1)=NC(C)N=2.
What is the InChIKey of 2,5,7-trimethyl-2H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium?
The InChIKey is VARUBABWEJWXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N4/c1-5-4-6(2)12-8(9-5)10-7(3)11-12/h4,7H,1-3H3/q+1.
What are the key properties of 2,5,7-trimethyl-2H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium?
2,5,7-trimethyl-2H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium has a molecular weight of 163.20 g/mol, XLogP of -0.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trimethyl-2H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium is sourced from PubChem (CID 20578609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).