3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide

C19H15BrN8O4 — CID 5162781

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide (PubChem CID 5162781) has the molecular formula C19H15BrN8O4 and a molecular weight of 499.29 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
• PubChem CID: 5162781
• Molecular Formula: C19H15BrN8O4
• Molecular Weight: 499.29 g/mol
• Exact Mass: 498.04
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
• SMILES: COc1cc(C=NNC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)cc(Br)c1O
• InChI: InChI=1S/C19H15BrN8O4/c1-31-13-8-10(7-12(20)16(13)29)9-22-24-19(30)15-14(11-5-3-2-4-6-11)23-27-28(15)18-17(21)25-32-26-18/h2-9,29H,1H3,(H2,21,25)(H,24,30)
• InChIKey: RAYVULBGIKFIFN-UHFFFAOYSA-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_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-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide (CID 5162781) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide.

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

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is COc1cc(C=NNC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)cc(Br)c1O.

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

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

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-phenyltriazole-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 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 5162781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).