5,6-bis(4-methoxyphenyl)-N-methyl-1-oxido-1,2,4-triazin-1-ium-3-amine

C18H18N4O3 — CID 24847123

IUPAC5,6-bis(4-methoxyphenyl)-N-methyl-1-oxido-1,2,4-triazin-1-ium-3-amine
SMILESCNc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[n+]([O-])n1
InChIInChI=1S/C18H18N4O3/c1-19-18-20-16(12-4-8-14(24-2)9-5-12)17(22(23)21-18)13-6-10-15(25-3)11-7-13/h4-11H,1-3H3,(H,19,20,21)
InChIKeyHMFYBXAKJJONFQ-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.50
Rot. Bonds5

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

5,6-bis(4-methoxyphenyl)-N-methyl-1-oxido-1,2,4-triazin-1-ium-3-amine (PubChem CID 24847123) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 5,6-bis(4-methoxyphenyl)-N-methyl-1-oxido-1,2,4-triazin-1-ium-3-amine.

Molecular Properties

Compound Name5,6-bis(4-methoxyphenyl)-N-methyl-1-oxido-1,2,4-triazin-1-ium-3-amine
PubChem CID24847123
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name5,6-bis(4-methoxyphenyl)-N-methyl-1-oxido-1,2,4-triazin-1-ium-3-amine
SMILESCNc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[n+]([O-])n1
InChIInChI=1S/C18H18N4O3/c1-19-18-20-16(12-4-8-14(24-2)9-5-12)17(22(23)21-18)13-6-10-15(25-3)11-7-13/h4-11H,1-3H3,(H,19,20,21)
InChIKeyHMFYBXAKJJONFQ-UHFFFAOYSA-N
XLogP2.50
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,6-bis(4-methoxyphenyl)-N-methyl-1-oxido-1,2,4-triazin-1-ium-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(4-methoxyphenyl)-N-methyl-1-oxido-1,2,4-triazin-1-ium-3-amine?
The IUPAC name of 5,6-bis(4-methoxyphenyl)-N-methyl-1-oxido-1,2,4-triazin-1-ium-3-amine (CID 24847123) is 5,6-bis(4-methoxyphenyl)-N-methyl-1-oxido-1,2,4-triazin-1-ium-3-amine.
What is the SMILES notation for 5,6-bis(4-methoxyphenyl)-N-methyl-1-oxido-1,2,4-triazin-1-ium-3-amine?
The canonical SMILES for 5,6-bis(4-methoxyphenyl)-N-methyl-1-oxido-1,2,4-triazin-1-ium-3-amine is CNc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[n+]([O-])n1.
What is the InChIKey of 5,6-bis(4-methoxyphenyl)-N-methyl-1-oxido-1,2,4-triazin-1-ium-3-amine?
The InChIKey is HMFYBXAKJJONFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-19-18-20-16(12-4-8-14(24-2)9-5-12)17(22(23)21-18)13-6-10-15(25-3)11-7-13/h4-11H,1-3H3,(H,19,20,21).
What are the key properties of 5,6-bis(4-methoxyphenyl)-N-methyl-1-oxido-1,2,4-triazin-1-ium-3-amine?
5,6-bis(4-methoxyphenyl)-N-methyl-1-oxido-1,2,4-triazin-1-ium-3-amine has a molecular weight of 338.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(4-methoxyphenyl)-N-methyl-1-oxido-1,2,4-triazin-1-ium-3-amine is sourced from PubChem (CID 24847123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).