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

C26H20BrFN8O4 — CID 3980861

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide (PubChem CID 3980861) has the molecular formula C26H20BrFN8O4 and a molecular weight of 607.40 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
• PubChem CID: 3980861
• Molecular Formula: C26H20BrFN8O4
• Molecular Weight: 607.40 g/mol
• Exact Mass: 606.08
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
• SMILES: COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)cc(Br)c1OCc1ccccc1F
• InChI: InChI=1S/C26H20BrFN8O4/c1-38-20-12-15(11-18(27)23(20)39-14-17-9-5-6-10-19(17)28)13-30-32-26(37)21-22(16-7-3-2-4-8-16)36(35-31-21)25-24(29)33-40-34-25/h2-13H,14H2,1H3,(H2,29,33)(H,32,37)
• InChIKey: YFDLJQMDRKHNRY-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 155.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.40
LogP ≤ 5	4.15
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 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide (CID 3980861) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide is COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)cc(Br)c1OCc1ccccc1F.

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

The InChIKey is YFDLJQMDRKHNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrFN8O4/c1-38-20-12-15(11-18(27)23(20)39-14-17-9-5-6-10-19(17)28)13-30-32-26(37)21-22(16-7-3-2-4-8-16)36(35-31-21)25-24(29)33-40-34-25/h2-13H,14H2,1H3,(H2,29,33)(H,32,37).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide has a molecular weight of 607.40 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 3980861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).