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

C26H21BrN8O4 — CID 44727006

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide (PubChem CID 44727006) has the molecular formula C26H21BrN8O4 and a molecular weight of 589.41 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
• PubChem CID: 44727006
• Molecular Formula: C26H21BrN8O4
• Molecular Weight: 589.41 g/mol
• Exact Mass: 588.09
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
• SMILES: COc1cc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C26H21BrN8O4/c1-37-20-13-17(12-19(27)23(20)38-15-16-8-4-2-5-9-16)14-29-31-26(36)22-21(18-10-6-3-7-11-18)30-34-35(22)25-24(28)32-39-33-25/h2-14H,15H2,1H3,(H2,28,32)(H,31,36)/b29-14+
• InChIKey: IZSZPOJQWLRTEA-IPPBACCNSA-N
• XLogP: 4.01
• TPSA: 155.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.41
LogP ≤ 5	4.01
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-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide (CID 44727006) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide.

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

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is COc1cc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)cc(Br)c1OCc1ccccc1.

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

The InChIKey is IZSZPOJQWLRTEA-IPPBACCNSA-N. The full InChI is InChI=1S/C26H21BrN8O4/c1-37-20-13-17(12-19(27)23(20)38-15-16-8-4-2-5-9-16)14-29-31-26(36)22-21(18-10-6-3-7-11-18)30-34-35(22)25-24(28)32-39-33-25/h2-14H,15H2,1H3,(H2,28,32)(H,31,36)/b29-14+.

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide has a molecular weight of 589.41 g/mol, XLogP of 4.01, 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-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 44727006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).