3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium iodide

C8H11IN4 — CID 3238460

IUPAC3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium iodide
SMILESCc1cc(C)n2nc[n+](C)c2n1.[I-]
InChIInChI=1S/C8H11N4.HI/c1-6-4-7(2)12-8(10-6)11(3)5-9-12;/h4-5H,1-3H3;1H/q+1;/p-1
InChIKeyVSUZQMCVQKSPJZ-UHFFFAOYSA-M
MW290.11 g/mol
LogP-2.83
Rot. Bonds

About 3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium iodide

3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium iodide (PubChem CID 3238460) has the molecular formula C8H11IN4 and a molecular weight of 290.11 g/mol. Its IUPAC name is 3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium iodide.

Molecular Properties

Compound Name3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium iodide
PubChem CID3238460
Molecular FormulaC8H11IN4
Molecular Weight290.11 g/mol
Exact Mass290.00
IUPAC Name3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium iodide
SMILESCc1cc(C)n2nc[n+](C)c2n1.[I-]
InChIInChI=1S/C8H11N4.HI/c1-6-4-7(2)12-8(10-6)11(3)5-9-12;/h4-5H,1-3H3;1H/q+1;/p-1
InChIKeyVSUZQMCVQKSPJZ-UHFFFAOYSA-M
XLogP-2.83
TPSA34.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 5-2.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium iodide?
The IUPAC name of 3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium iodide (CID 3238460) is 3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium iodide.
What is the SMILES notation for 3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium iodide?
The canonical SMILES for 3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium iodide is Cc1cc(C)n2nc[n+](C)c2n1.[I-].
What is the InChIKey of 3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium iodide?
The InChIKey is VSUZQMCVQKSPJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11N4.HI/c1-6-4-7(2)12-8(10-6)11(3)5-9-12;/h4-5H,1-3H3;1H/q+1;/p-1.
What are the key properties of 3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium iodide?
3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium iodide has a molecular weight of 290.11 g/mol, XLogP of -2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium iodide is sourced from PubChem (CID 3238460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).