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

C25H18FN9O5 — CID 44727044

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-phenyltriazole-4-carboxamide (PubChem CID 44727044) has the molecular formula C25H18FN9O5 and a molecular weight of 543.48 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
• PubChem CID: 44727044
• Molecular Formula: C25H18FN9O5
• Molecular Weight: 543.48 g/mol
• Exact Mass: 543.14
• IUPAC Name: 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(-c2ccccc2)c1C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1OCc1cccc(F)c1
• InChI: InChI=1S/C25H18FN9O5/c26-18-8-4-5-15(11-18)14-39-20-10-9-19(35(37)38)12-17(20)13-28-30-25(36)22-21(16-6-2-1-3-7-16)29-33-34(22)24-23(27)31-40-32-24/h1-13H,14H2,(H2,27,31)(H,30,36)/b28-13+
• InChIKey: BFYHLEDNMRSPRA-XODNFHPESA-N
• XLogP: 3.29
• TPSA: 189.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.48
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-phenyltriazole-4-carboxamide?

The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-phenyltriazole-4-carboxamide (CID 44727044) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-phenyltriazole-4-carboxamide.

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

The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-phenyltriazole-4-carboxamide is Nc1nonc1-n1nnc(-c2ccccc2)c1C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1OCc1cccc(F)c1.

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

The InChIKey is BFYHLEDNMRSPRA-XODNFHPESA-N. The full InChI is InChI=1S/C25H18FN9O5/c26-18-8-4-5-15(11-18)14-39-20-10-9-19(35(37)38)12-17(20)13-28-30-25(36)22-21(16-6-2-1-3-7-16)29-33-34(22)24-23(27)31-40-32-24/h1-13H,14H2,(H2,27,31)(H,30,36)/b28-13+.

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

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-phenyltriazole-4-carboxamide has a molecular weight of 543.48 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 44727044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).