3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide

C27H23BrN8O4 — CID 4623303

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide (PubChem CID 4623303) has the molecular formula C27H23BrN8O4 and a molecular weight of 603.44 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
• PubChem CID: 4623303
• Molecular Formula: C27H23BrN8O4
• Molecular Weight: 603.44 g/mol
• Exact Mass: 602.10
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
• SMILES: COc1cc(C=NNC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)cc(Br)c1OCc1ccccc1C
• InChI: InChI=1S/C27H23BrN8O4/c1-16-8-6-7-11-19(16)15-39-24-20(28)12-17(13-21(24)38-2)14-30-32-27(37)23-22(18-9-4-3-5-10-18)31-35-36(23)26-25(29)33-40-34-26/h3-14H,15H2,1-2H3,(H2,29,33)(H,32,37)
• InChIKey: TXQOQZSKRUOQGX-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 155.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.44
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide (CID 4623303) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide.

What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide?

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide is COc1cc(C=NNC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)cc(Br)c1OCc1ccccc1C.

What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide?

The InChIKey is TXQOQZSKRUOQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN8O4/c1-16-8-6-7-11-19(16)15-39-24-20(28)12-17(13-21(24)38-2)14-30-32-27(37)23-22(18-9-4-3-5-10-18)31-35-36(23)26-25(29)33-40-34-26/h3-14H,15H2,1-2H3,(H2,29,33)(H,32,37).

What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide?

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide has a molecular weight of 603.44 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 4623303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).