4-amino-8-methyl-3H-imidazo[1,2-a][1,3,5]triazin-5-ium-2-one

C6H8N5O+ — CID 58264951

IUPAC4-amino-8-methyl-3H-imidazo[1,2-a][1,3,5]triazin-5-ium-2-one
SMILESCn1cc[n+]2c(N)[nH]c(=O)nc12
InChIInChI=1S/C6H7N5O/c1-10-2-3-11-4(7)8-5(12)9-6(10)11/h2-3H,1H3,(H2,7,8,12)/p+1
InChIKeyOXMSVJNIWYBMKO-UHFFFAOYSA-O
MW166.16 g/mol
LogP-1.57
Rot. Bonds

About 4-amino-8-methyl-3H-imidazo[1,2-a][1,3,5]triazin-5-ium-2-one

4-amino-8-methyl-3H-imidazo[1,2-a][1,3,5]triazin-5-ium-2-one (PubChem CID 58264951) has the molecular formula C6H8N5O+ and a molecular weight of 166.16 g/mol. Its IUPAC name is 4-amino-8-methyl-3H-imidazo[1,2-a][1,3,5]triazin-5-ium-2-one.

Molecular Properties

Compound Name4-amino-8-methyl-3H-imidazo[1,2-a][1,3,5]triazin-5-ium-2-one
PubChem CID58264951
Molecular FormulaC6H8N5O+
Molecular Weight166.16 g/mol
Exact Mass166.07
IUPAC Name4-amino-8-methyl-3H-imidazo[1,2-a][1,3,5]triazin-5-ium-2-one
SMILESCn1cc[n+]2c(N)[nH]c(=O)nc12
InChIInChI=1S/C6H7N5O/c1-10-2-3-11-4(7)8-5(12)9-6(10)11/h2-3H,1H3,(H2,7,8,12)/p+1
InChIKeyOXMSVJNIWYBMKO-UHFFFAOYSA-O
XLogP-1.57
TPSA80.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.16
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-amino-8-methyl-3H-imidazo[1,2-a][1,3,5]triazin-5-ium-2-one?
The IUPAC name of 4-amino-8-methyl-3H-imidazo[1,2-a][1,3,5]triazin-5-ium-2-one (CID 58264951) is 4-amino-8-methyl-3H-imidazo[1,2-a][1,3,5]triazin-5-ium-2-one.
What is the SMILES notation for 4-amino-8-methyl-3H-imidazo[1,2-a][1,3,5]triazin-5-ium-2-one?
The canonical SMILES for 4-amino-8-methyl-3H-imidazo[1,2-a][1,3,5]triazin-5-ium-2-one is Cn1cc[n+]2c(N)[nH]c(=O)nc12.
What is the InChIKey of 4-amino-8-methyl-3H-imidazo[1,2-a][1,3,5]triazin-5-ium-2-one?
The InChIKey is OXMSVJNIWYBMKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H7N5O/c1-10-2-3-11-4(7)8-5(12)9-6(10)11/h2-3H,1H3,(H2,7,8,12)/p+1.
What are the key properties of 4-amino-8-methyl-3H-imidazo[1,2-a][1,3,5]triazin-5-ium-2-one?
4-amino-8-methyl-3H-imidazo[1,2-a][1,3,5]triazin-5-ium-2-one has a molecular weight of 166.16 g/mol, XLogP of -1.57, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8-methyl-3H-imidazo[1,2-a][1,3,5]triazin-5-ium-2-one is sourced from PubChem (CID 58264951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).