3-methyl-4-oxido-6-phenyl-1,2,4-triazin-4-ium

C10H9N3O — CID 568400

IUPAC3-methyl-4-oxido-6-phenyl-1,2,4-triazin-4-ium
SMILESCc1nnc(-c2ccccc2)c[n+]1[O-]
InChIInChI=1S/C10H9N3O/c1-8-11-12-10(7-13(8)14)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyBJIXGJNMHUVHDB-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.09
Rot. Bonds1

About 3-methyl-4-oxido-6-phenyl-1,2,4-triazin-4-ium

3-methyl-4-oxido-6-phenyl-1,2,4-triazin-4-ium (PubChem CID 568400) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 3-methyl-4-oxido-6-phenyl-1,2,4-triazin-4-ium.

Molecular Properties

Compound Name3-methyl-4-oxido-6-phenyl-1,2,4-triazin-4-ium
PubChem CID568400
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name3-methyl-4-oxido-6-phenyl-1,2,4-triazin-4-ium
SMILESCc1nnc(-c2ccccc2)c[n+]1[O-]
InChIInChI=1S/C10H9N3O/c1-8-11-12-10(7-13(8)14)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyBJIXGJNMHUVHDB-UHFFFAOYSA-N
XLogP1.09
TPSA52.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', '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-methyl-4-oxido-6-phenyl-1,2,4-triazin-4-ium?
The IUPAC name of 3-methyl-4-oxido-6-phenyl-1,2,4-triazin-4-ium (CID 568400) is 3-methyl-4-oxido-6-phenyl-1,2,4-triazin-4-ium.
What is the SMILES notation for 3-methyl-4-oxido-6-phenyl-1,2,4-triazin-4-ium?
The canonical SMILES for 3-methyl-4-oxido-6-phenyl-1,2,4-triazin-4-ium is Cc1nnc(-c2ccccc2)c[n+]1[O-].
What is the InChIKey of 3-methyl-4-oxido-6-phenyl-1,2,4-triazin-4-ium?
The InChIKey is BJIXGJNMHUVHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c1-8-11-12-10(7-13(8)14)9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 3-methyl-4-oxido-6-phenyl-1,2,4-triazin-4-ium?
3-methyl-4-oxido-6-phenyl-1,2,4-triazin-4-ium has a molecular weight of 187.20 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxido-6-phenyl-1,2,4-triazin-4-ium is sourced from PubChem (CID 568400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).