1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide

C26H20ClN9O6 — CID 6059213

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 6059213) has the molecular formula C26H20ClN9O6 and a molecular weight of 589.96 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide
• PubChem CID: 6059213
• Molecular Formula: C26H20ClN9O6
• Molecular Weight: 589.96 g/mol
• Exact Mass: 589.12
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide
• SMILES: COc1cc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2-c2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C26H20ClN9O6/c1-40-21-11-16(7-10-20(21)41-14-15-5-8-18(27)9-6-15)13-29-31-26(37)22-23(17-3-2-4-19(12-17)36(38)39)35(34-30-22)25-24(28)32-42-33-25/h2-13H,14H2,1H3,(H2,28,32)(H,31,37)/b29-13-
• InChIKey: KHDLRJYHNUDXOZ-DBFSUHOCSA-N
• XLogP: 3.81
• TPSA: 198.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.96
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide (CID 6059213) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide is COc1cc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2-c2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(Cl)cc1.

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

The InChIKey is KHDLRJYHNUDXOZ-DBFSUHOCSA-N. The full InChI is InChI=1S/C26H20ClN9O6/c1-40-21-11-16(7-10-20(21)41-14-15-5-8-18(27)9-6-15)13-29-31-26(37)22-23(17-3-2-4-19(12-17)36(38)39)35(34-30-22)25-24(28)32-42-33-25/h2-13H,14H2,1H3,(H2,28,32)(H,31,37)/b29-13-.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 589.96 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 6059213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).