2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium perchlorate

C9H13ClN4O4 — CID 3237924

IUPAC2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium perchlorate
SMILESCc1cc(C)n2nc(C)[n+](C)c2n1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C9H13N4.ClHO4/c1-6-5-7(2)13-9(10-6)12(4)8(3)11-13;2-1(3,4)5/h5H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyLWLLLASDXSPQLF-UHFFFAOYSA-M
MW276.68 g/mol
LogP-4.28
Rot. Bonds

About 2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium perchlorate

2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium perchlorate (PubChem CID 3237924) has the molecular formula C9H13ClN4O4 and a molecular weight of 276.68 g/mol. Its IUPAC name is 2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium perchlorate.

Molecular Properties

Compound Name2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium perchlorate
PubChem CID3237924
Molecular FormulaC9H13ClN4O4
Molecular Weight276.68 g/mol
Exact Mass276.06
IUPAC Name2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium perchlorate
SMILESCc1cc(C)n2nc(C)[n+](C)c2n1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C9H13N4.ClHO4/c1-6-5-7(2)13-9(10-6)12(4)8(3)11-13;2-1(3,4)5/h5H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyLWLLLASDXSPQLF-UHFFFAOYSA-M
XLogP-4.28
TPSA126.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 5-4.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Trapidil
CID 5531
5,7-Dimethyl(1,2,4)triazolo(1,5-a)pyrimidine
CID 24356
5,7-Dimethyl(1,2,4)triazolo(1,5-a)pyrimidine-2-propanol
CID 4885555
5,7-Dimethyltetrazolo(1,5-a)pyrimidine
CID 229014
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N,6-dimethylpyrimidin-4-amine
CID 657722
2-[2-(5-azetidin-1-yl-2-methyl-2H-[1,2,4]triazol-3-yl)-ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 72704534
5,7-Dimethylpyrazolo[1,5-a]pyrimidin-2-amine
CID 28063903
5,7-Dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
CID 1971110
5,7-Dimethyl-(1,2,4)triazolo(1,5-a)pyrimidin-2-amine
CID 267310
2-(3,5-Dimethyl-pyrazol-1-YL)-4,6-dimethyl-pyrimidine
CID 3401968
2,5,7-Trimethylpyrazolo[1,5-a]pyrimidine
CID 3611062
3,5,7-trimethyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
CID 3238460

Frequently Asked Questions

What is the IUPAC name of 2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium perchlorate?
The IUPAC name of 2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium perchlorate (CID 3237924) is 2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium perchlorate.
What is the SMILES notation for 2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium perchlorate?
The canonical SMILES for 2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium perchlorate is Cc1cc(C)n2nc(C)[n+](C)c2n1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium perchlorate?
The InChIKey is LWLLLASDXSPQLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13N4.ClHO4/c1-6-5-7(2)13-9(10-6)12(4)8(3)11-13;2-1(3,4)5/h5H,1-4H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium perchlorate?
2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium perchlorate has a molecular weight of 276.68 g/mol, XLogP of -4.28, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7-tetramethyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium perchlorate is sourced from PubChem (CID 3237924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).