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

C26H20ClFN8O4 — CID 44727027

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide (PubChem CID 44727027) has the molecular formula C26H20ClFN8O4 and a molecular weight of 562.95 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
• PubChem CID: 44727027
• Molecular Formula: C26H20ClFN8O4
• Molecular Weight: 562.95 g/mol
• Exact Mass: 562.13
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
• SMILES: COc1cc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)ccc1OCc1ccc(F)cc1Cl
• InChI: InChI=1S/C26H20ClFN8O4/c1-38-21-11-15(7-10-20(21)39-14-17-8-9-18(28)12-19(17)27)13-30-32-26(37)23-22(16-5-3-2-4-6-16)31-35-36(23)25-24(29)33-40-34-25/h2-13H,14H2,1H3,(H2,29,33)(H,32,37)/b30-13+
• InChIKey: JSDXXLUHIKCAAN-VVEOGCPPSA-N
• XLogP: 4.04
• 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	562.95
LogP ≤ 5	4.04
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)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide (CID 44727027) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide.

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

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide is COc1cc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)ccc1OCc1ccc(F)cc1Cl.

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

The InChIKey is JSDXXLUHIKCAAN-VVEOGCPPSA-N. The full InChI is InChI=1S/C26H20ClFN8O4/c1-38-21-11-15(7-10-20(21)39-14-17-8-9-18(28)12-19(17)27)13-30-32-26(37)23-22(16-5-3-2-4-6-16)31-35-36(23)25-24(29)33-40-34-25/h2-13H,14H2,1H3,(H2,29,33)(H,32,37)/b30-13+.

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide has a molecular weight of 562.95 g/mol, XLogP of 4.04, 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)-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 44727027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).