1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide

C18H12ClN9O5 — CID 135484295

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide (PubChem CID 135484295) has the molecular formula C18H12ClN9O5 and a molecular weight of 469.81 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
• PubChem CID: 135484295
• Molecular Formula: C18H12ClN9O5
• Molecular Weight: 469.81 g/mol
• Exact Mass: 469.06
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Cl)ccc2O)c1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C18H12ClN9O5/c19-11-3-6-13(29)10(7-11)8-21-23-18(30)14-15(9-1-4-12(5-2-9)28(31)32)27(26-22-14)17-16(20)24-33-25-17/h1-8,29H,(H2,20,24)(H,23,30)/b21-8+
• InChIKey: ZGZXDMBAEUECBU-ODCIPOBUSA-N
• XLogP: 1.93
• TPSA: 200.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.81
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide (CID 135484295) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Cl)ccc2O)c1-c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is ZGZXDMBAEUECBU-ODCIPOBUSA-N. The full InChI is InChI=1S/C18H12ClN9O5/c19-11-3-6-13(29)10(7-11)8-21-23-18(30)14-15(9-1-4-12(5-2-9)28(31)32)27(26-22-14)17-16(20)24-33-25-17/h1-8,29H,(H2,20,24)(H,23,30)/b21-8+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide has a molecular weight of 469.81 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 135484295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).