3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide

C18H12Br2N8O3 — CID 3857021

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide (PubChem CID 3857021) has the molecular formula C18H12Br2N8O3 and a molecular weight of 548.16 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
• PubChem CID: 3857021
• Molecular Formula: C18H12Br2N8O3
• Molecular Weight: 548.16 g/mol
• Exact Mass: 545.94
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(-c2ccccc2)c1C(=O)NN=Cc1cc(Br)c(O)c(Br)c1
• InChI: InChI=1S/C18H12Br2N8O3/c19-11-6-9(7-12(20)15(11)29)8-22-24-18(30)14-13(10-4-2-1-3-5-10)23-27-28(14)17-16(21)25-31-26-17/h1-8,29H,(H2,21,25)(H,24,30)
• InChIKey: XYKDXZAMMZUEBI-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 157.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.16
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide (CID 3857021) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide.

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

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is Nc1nonc1-n1nnc(-c2ccccc2)c1C(=O)NN=Cc1cc(Br)c(O)c(Br)c1.

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

The InChIKey is XYKDXZAMMZUEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br2N8O3/c19-11-6-9(7-12(20)15(11)29)8-22-24-18(30)14-13(10-4-2-1-3-5-10)23-27-28(14)17-16(21)25-31-26-17/h1-8,29H,(H2,21,25)(H,24,30).

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide has a molecular weight of 548.16 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 3857021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).