1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide

C19H15BrN8O4 — CID 136846234

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide (PubChem CID 136846234) has the molecular formula C19H15BrN8O4 and a molecular weight of 499.29 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
• PubChem CID: 136846234
• Molecular Formula: C19H15BrN8O4
• Molecular Weight: 499.29 g/mol
• Exact Mass: 498.04
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
• SMILES: COc1cccc(-c2c(C(=O)N/N=C\c3cc(Br)ccc3O)nnn2-c2nonc2N)c1
• InChI: InChI=1S/C19H15BrN8O4/c1-31-13-4-2-3-10(8-13)16-15(23-27-28(16)18-17(21)25-32-26-18)19(30)24-22-9-11-7-12(20)5-6-14(11)29/h2-9,29H,1H3,(H2,21,25)(H,24,30)/b22-9-
• InChIKey: RLVMXKMZEMHJFD-AFPJDJCSSA-N
• XLogP: 2.14
• TPSA: 166.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.29
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide (CID 136846234) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide is COc1cccc(-c2c(C(=O)N/N=C\c3cc(Br)ccc3O)nnn2-c2nonc2N)c1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide?

The InChIKey is RLVMXKMZEMHJFD-AFPJDJCSSA-N. The full InChI is InChI=1S/C19H15BrN8O4/c1-31-13-4-2-3-10(8-13)16-15(23-27-28(16)18-17(21)25-32-26-18)19(30)24-22-9-11-7-12(20)5-6-14(11)29/h2-9,29H,1H3,(H2,21,25)(H,24,30)/b22-9-.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide has a molecular weight of 499.29 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 136846234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).