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

C21H18BrFN8O4 — CID 6242097

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide (PubChem CID 6242097) has the molecular formula C21H18BrFN8O4 and a molecular weight of 545.33 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide
• PubChem CID: 6242097
• Molecular Formula: C21H18BrFN8O4
• Molecular Weight: 545.33 g/mol
• Exact Mass: 544.06
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide
• SMILES: COc1cc(/C=N\NC(=O)c2c(C)nnn2-c2nonc2N)cc(Br)c1OCc1ccccc1F
• InChI: InChI=1S/C21H18BrFN8O4/c1-11-17(31(30-26-11)20-19(24)28-35-29-20)21(32)27-25-9-12-7-14(22)18(16(8-12)33-2)34-10-13-5-3-4-6-15(13)23/h3-9H,10H2,1-2H3,(H2,24,28)(H,27,32)/b25-9-
• InChIKey: BUZGTONQBZKFDS-MWYAZZEHSA-N
• XLogP: 2.79
• TPSA: 155.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.33
LogP ≤ 5	2.79
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-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide (CID 6242097) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide.

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

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide is COc1cc(/C=N\NC(=O)c2c(C)nnn2-c2nonc2N)cc(Br)c1OCc1ccccc1F.

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

The InChIKey is BUZGTONQBZKFDS-MWYAZZEHSA-N. The full InChI is InChI=1S/C21H18BrFN8O4/c1-11-17(31(30-26-11)20-19(24)28-35-29-20)21(32)27-25-9-12-7-14(22)18(16(8-12)33-2)34-10-13-5-3-4-6-15(13)23/h3-9H,10H2,1-2H3,(H2,24,28)(H,27,32)/b25-9-.

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide has a molecular weight of 545.33 g/mol, XLogP of 2.79, 8 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-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 6242097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).