5,6-bis(4-methoxyphenyl)-2-oxido-3-phenoxy-1,2,4-triazin-2-ium

C23H19N3O4 — CID 6410620

IUPAC5,6-bis(4-methoxyphenyl)-2-oxido-3-phenoxy-1,2,4-triazin-2-ium
SMILESCOc1ccc(-c2nc(Oc3ccccc3)[n+]([O-])nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H19N3O4/c1-28-18-12-8-16(9-13-18)21-22(17-10-14-19(29-2)15-11-17)25-26(27)23(24-21)30-20-6-4-3-5-7-20/h3-15H,1-2H3
InChIKeyQDSRRSYCNYNMSL-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.25
Rot. Bonds6

About 5,6-bis(4-methoxyphenyl)-2-oxido-3-phenoxy-1,2,4-triazin-2-ium

5,6-bis(4-methoxyphenyl)-2-oxido-3-phenoxy-1,2,4-triazin-2-ium (PubChem CID 6410620) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 5,6-bis(4-methoxyphenyl)-2-oxido-3-phenoxy-1,2,4-triazin-2-ium.

Molecular Properties

Compound Name5,6-bis(4-methoxyphenyl)-2-oxido-3-phenoxy-1,2,4-triazin-2-ium
PubChem CID6410620
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name5,6-bis(4-methoxyphenyl)-2-oxido-3-phenoxy-1,2,4-triazin-2-ium
SMILESCOc1ccc(-c2nc(Oc3ccccc3)[n+]([O-])nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C23H19N3O4/c1-28-18-12-8-16(9-13-18)21-22(17-10-14-19(29-2)15-11-17)25-26(27)23(24-21)30-20-6-4-3-5-7-20/h3-15H,1-2H3
InChIKeyQDSRRSYCNYNMSL-UHFFFAOYSA-N
XLogP4.25
TPSA80.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Anitrazafen
CID 44410
2-{[5,6-Bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl}-1-(4-methoxyphenyl)ethanone
CID 5296590
5-(4-Methoxyphenyl)-3-methylsulfanyl-6-(4-methylsulfonylphenyl)-1,2,4-triazine
CID 73334567
N-(2-amino-4,5-diphenyl-1H-imidazol-1-yl)-N-(4-methoxybenzylidene)amine
CID 9552908
1,2,4-Triazine, 5,6-bis(4-methoxyphenyl)-3-(methylthio)-
CID 617240
US10988455, Example 1(cxlvi)
CID 67364613
4-(5,6-Diphenyl-1,2,4-triazin-3-yl)phenol
CID 135521520
Benzaldehyde, (5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl)hydrazone
CID 24834231
as-Triazine, 5,6-diphenyl-3-phenoxy-
CID 202727
1,2,4-Triazine, 5,6-bis(4-methoxyphenyl)-
CID 210212
1,2,4-Triazine, 5,6-bis(4-methoxyphenyl)-3-(4-methyl-1-piperazinyl)-
CID 3042386
as-Triazine, 3-methoxy-5-(p-methoxyphenyl)-
CID 3053044

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(4-methoxyphenyl)-2-oxido-3-phenoxy-1,2,4-triazin-2-ium?
The IUPAC name of 5,6-bis(4-methoxyphenyl)-2-oxido-3-phenoxy-1,2,4-triazin-2-ium (CID 6410620) is 5,6-bis(4-methoxyphenyl)-2-oxido-3-phenoxy-1,2,4-triazin-2-ium.
What is the SMILES notation for 5,6-bis(4-methoxyphenyl)-2-oxido-3-phenoxy-1,2,4-triazin-2-ium?
The canonical SMILES for 5,6-bis(4-methoxyphenyl)-2-oxido-3-phenoxy-1,2,4-triazin-2-ium is COc1ccc(-c2nc(Oc3ccccc3)[n+]([O-])nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 5,6-bis(4-methoxyphenyl)-2-oxido-3-phenoxy-1,2,4-triazin-2-ium?
The InChIKey is QDSRRSYCNYNMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-28-18-12-8-16(9-13-18)21-22(17-10-14-19(29-2)15-11-17)25-26(27)23(24-21)30-20-6-4-3-5-7-20/h3-15H,1-2H3.
What are the key properties of 5,6-bis(4-methoxyphenyl)-2-oxido-3-phenoxy-1,2,4-triazin-2-ium?
5,6-bis(4-methoxyphenyl)-2-oxido-3-phenoxy-1,2,4-triazin-2-ium has a molecular weight of 401.42 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(4-methoxyphenyl)-2-oxido-3-phenoxy-1,2,4-triazin-2-ium is sourced from PubChem (CID 6410620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).