1,5-dimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-1-ium-7-one

C7H9N4O+ — CID 57202054

IUPAC1,5-dimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-1-ium-7-one
SMILESCc1cc(=O)n2c(nc[n+]2C)[nH]1
InChIInChI=1S/C7H8N4O/c1-5-3-6(12)11-7(9-5)8-4-10(11)2/h3-4H,1-2H3/p+1
InChIKeyHSDULLLGUZBXLG-UHFFFAOYSA-O
MW165.18 g/mol
LogP-0.84
Rot. Bonds

About 1,5-dimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-1-ium-7-one

1,5-dimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-1-ium-7-one (PubChem CID 57202054) has the molecular formula C7H9N4O+ and a molecular weight of 165.18 g/mol. Its IUPAC name is 1,5-dimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-1-ium-7-one.

Molecular Properties

Compound Name1,5-dimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-1-ium-7-one
PubChem CID57202054
Molecular FormulaC7H9N4O+
Molecular Weight165.18 g/mol
Exact Mass165.08
IUPAC Name1,5-dimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-1-ium-7-one
SMILESCc1cc(=O)n2c(nc[n+]2C)[nH]1
InChIInChI=1S/C7H8N4O/c1-5-3-6(12)11-7(9-5)8-4-10(11)2/h3-4H,1-2H3/p+1
InChIKeyHSDULLLGUZBXLG-UHFFFAOYSA-O
XLogP-0.84
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.18
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,5-dimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-1-ium-7-one?
The IUPAC name of 1,5-dimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-1-ium-7-one (CID 57202054) is 1,5-dimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-1-ium-7-one.
What is the SMILES notation for 1,5-dimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-1-ium-7-one?
The canonical SMILES for 1,5-dimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-1-ium-7-one is Cc1cc(=O)n2c(nc[n+]2C)[nH]1.
What is the InChIKey of 1,5-dimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-1-ium-7-one?
The InChIKey is HSDULLLGUZBXLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H8N4O/c1-5-3-6(12)11-7(9-5)8-4-10(11)2/h3-4H,1-2H3/p+1.
What are the key properties of 1,5-dimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-1-ium-7-one?
1,5-dimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-1-ium-7-one has a molecular weight of 165.18 g/mol, XLogP of -0.84, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-1-ium-7-one is sourced from PubChem (CID 57202054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).