3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide

C22H21BrN8O4 — CID 4990108

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 4990108) has the molecular formula C22H21BrN8O4 and a molecular weight of 541.37 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
• PubChem CID: 4990108
• Molecular Formula: C22H21BrN8O4
• Molecular Weight: 541.37 g/mol
• Exact Mass: 540.09
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
• SMILES: CCOc1cc(C=NNC(=O)c2c(C)nnn2-c2nonc2N)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C22H21BrN8O4/c1-3-33-17-10-15(9-16(23)19(17)34-12-14-7-5-4-6-8-14)11-25-27-22(32)18-13(2)26-30-31(18)21-20(24)28-35-29-21/h4-11H,3,12H2,1-2H3,(H2,24,28)(H,27,32)
• InChIKey: KHJVNRKJQFZLIZ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 155.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.37
LogP ≤ 5	3.05
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-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide (CID 4990108) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide.

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

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide is CCOc1cc(C=NNC(=O)c2c(C)nnn2-c2nonc2N)cc(Br)c1OCc1ccccc1.

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

The InChIKey is KHJVNRKJQFZLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN8O4/c1-3-33-17-10-15(9-16(23)19(17)34-12-14-7-5-4-6-8-14)11-25-27-22(32)18-13(2)26-30-31(18)21-20(24)28-35-29-21/h4-11H,3,12H2,1-2H3,(H2,24,28)(H,27,32).

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 541.37 g/mol, XLogP of 3.05, 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-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 4990108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).