N-(3-acetamidophenyl)-2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-imidazol-1-ylpropyl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-phenylphenyl)benzamide

C85H69N27O18 — CID 159259964

About N-(3-acetamidophenyl)-2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-imidazol-1-ylpropyl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-phenylphenyl)benzamide

N-(3-acetamidophenyl)-2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-imidazol-1-ylpropyl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-phenylphenyl)benzamide (PubChem CID 159259964) has the molecular formula C85H69N27O18 and a molecular weight of 1756.66 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-imidazol-1-ylpropyl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-phenylphenyl)benzamide.

Molecular Properties

• Compound Name: N-(3-acetamidophenyl)-2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-imidazol-1-ylpropyl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-phenylphenyl)benzamide
• PubChem CID: 159259964
• Molecular Formula: C85H69N27O18
• Molecular Weight: 1756.66 g/mol
• Exact Mass: 1755.53
• IUPAC Name: N-(3-acetamidophenyl)-2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-imidazol-1-ylpropyl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-phenylphenyl)benzamide
• SMILES: CC(=O)Nc1cccc(NC(=O)c2ccccc2-n2nc3c([n+]2[O-])CCc2c-3no[n+]2[O-])c1.O=C(NCCCn1ccnc1)c1ccccc1-n1nc2c([n+]1[O-])CCc1c-2no[n+]1[O-].O=C(Nc1cccc(-c2ccccc2)c1)c1ccccc1-n1nc2c([n+]1[O-])CCc1c-2no[n+]1[O-].O=C(Nc1cccc(CO)c1)c1ccccc1-n1nc2c([n+]1[O-])CCc1c-2no[n+]1[O-]
• InChI: InChI=1S/C25H18N6O4.C21H17N7O5.C20H16N6O5.C19H18N8O4/c32-25(26-18-10-6-9-17(15-18)16-7-2-1-3-8-16)19-11-4-5-12-20(19)29-27-23-21(30(29)33)13-14-22-24(23)28-35-31(22)34;1-12(29)22-13-5-4-6-14(11-13)23-21(30)15-7-2-3-8-16(15)26-24-19-17(27(26)31)9-10-18-20(19)25-33-28(18)32;27-11-12-4-3-5-13(10-12)21-20(28)14-6-1-2-7-15(14)24-22-18-16(25(24)29)8-9-17-19(18)23-31-26(17)30;28-19(21-8-3-10-24-11-9-20-12-24)13-4-1-2-5-14(13)25-22-17-15(26(25)29)6-7-16-18(17)23-31-27(16)30/h1-12,15H,13-14H2,(H,26,32);2-8,11H,9-10H2,1H3,(H,22,29)(H,23,30);1-7,10,27H,8-9,11H2,(H,21,28);1-2,4-5,9,11-12H,3,6-8,10H2,(H,21,28)
• InChIKey: KWJNBVUULZIWHI-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 574.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1756.66
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-imidazol-1-ylpropyl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-phenylphenyl)benzamide?

The IUPAC name of N-(3-acetamidophenyl)-2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-imidazol-1-ylpropyl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-phenylphenyl)benzamide (CID 159259964) is N-(3-acetamidophenyl)-2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-imidazol-1-ylpropyl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-phenylphenyl)benzamide.

What is the SMILES notation for N-(3-acetamidophenyl)-2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-imidazol-1-ylpropyl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-phenylphenyl)benzamide?

The canonical SMILES for N-(3-acetamidophenyl)-2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-imidazol-1-ylpropyl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-phenylphenyl)benzamide is CC(=O)Nc1cccc(NC(=O)c2ccccc2-n2nc3c([n+]2[O-])CCc2c-3no[n+]2[O-])c1.O=C(NCCCn1ccnc1)c1ccccc1-n1nc2c([n+]1[O-])CCc1c-2no[n+]1[O-].O=C(Nc1cccc(-c2ccccc2)c1)c1ccccc1-n1nc2c([n+]1[O-])CCc1c-2no[n+]1[O-].O=C(Nc1cccc(CO)c1)c1ccccc1-n1nc2c([n+]1[O-])CCc1c-2no[n+]1[O-].

What is the InChIKey of N-(3-acetamidophenyl)-2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-imidazol-1-ylpropyl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-phenylphenyl)benzamide?

The InChIKey is KWJNBVUULZIWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O4.C21H17N7O5.C20H16N6O5.C19H18N8O4/c32-25(26-18-10-6-9-17(15-18)16-7-2-1-3-8-16)19-11-4-5-12-20(19)29-27-23-21(30(29)33)13-14-22-24(23)28-35-31(22)34;1-12(29)22-13-5-4-6-14(11-13)23-21(30)15-7-2-3-8-16(15)26-24-19-17(27(26)31)9-10-18-20(19)25-33-28(18)32;27-11-12-4-3-5-13(10-12)21-20(28)14-6-1-2-7-15(14)24-22-18-16(25(24)29)8-9-17-19(18)23-31-26(17)30;28-19(21-8-3-10-24-11-9-20-12-24)13-4-1-2-5-14(13)25-22-17-15(26(25)29)6-7-16-18(17)23-31-27(16)30/h1-12,15H,13-14H2,(H,26,32);2-8,11H,9-10H2,1H3,(H,22,29)(H,23,30);1-7,10,27H,8-9,11H2,(H,21,28);1-2,4-5,9,11-12H,3,6-8,10H2,(H,21,28).

What are the key properties of N-(3-acetamidophenyl)-2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-imidazol-1-ylpropyl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-phenylphenyl)benzamide?

N-(3-acetamidophenyl)-2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-imidazol-1-ylpropyl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-phenylphenyl)benzamide has a molecular weight of 1756.66 g/mol, XLogP of 4.46, 18 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetamidophenyl)-2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-imidazol-1-ylpropyl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(3-phenylphenyl)benzamide is sourced from PubChem (CID 159259964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).