2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetate

C21H18N8O6 — CID 135484308

About 2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetate

2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 135484308) has the molecular formula C21H18N8O6 and a molecular weight of 478.43 g/mol. Its IUPAC name is 2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: 2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetate
• PubChem CID: 135484308
• Molecular Formula: C21H18N8O6
• Molecular Weight: 478.43 g/mol
• Exact Mass: 478.13
• IUPAC Name: 2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetate
• SMILES: COc1cccc(-c2c(C(=O)N/N=C/c3ccc(OCC(=O)[O-])cc3)n[nH][n+]2-c2nonc2N)c1
• InChI: InChI=1S/C21H18N8O6/c1-33-15-4-2-3-13(9-15)18-17(24-28-29(18)20-19(22)26-35-27-20)21(32)25-23-10-12-5-7-14(8-6-12)34-11-16(30)31/h2-10H,11H2,1H3,(H4,22,25,26,30,31,32)/b23-10+
• InChIKey: UWIREGPYOMFURP-AUEPDCJTSA-N
• XLogP: -0.78
• TPSA: 197.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.43
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetate?

The IUPAC name of 2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetate (CID 135484308) is 2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetate.

What is the SMILES notation for 2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetate?

The canonical SMILES for 2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetate is COc1cccc(-c2c(C(=O)N/N=C/c3ccc(OCC(=O)[O-])cc3)n[nH][n+]2-c2nonc2N)c1.

What is the InChIKey of 2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetate?

The InChIKey is UWIREGPYOMFURP-AUEPDCJTSA-N. The full InChI is InChI=1S/C21H18N8O6/c1-33-15-4-2-3-13(9-15)18-17(24-28-29(18)20-19(22)26-35-27-20)21(32)25-23-10-12-5-7-14(8-6-12)34-11-16(30)31/h2-10H,11H2,1H3,(H4,22,25,26,30,31,32)/b23-10+.

What are the key properties of 2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetate?

2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 478.43 g/mol, XLogP of -0.78, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-2H-triazol-1-ium-4-carbonyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 135484308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).