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

C18H13N9O5 — CID 135628285

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide (PubChem CID 135628285) has the molecular formula C18H13N9O5 and a molecular weight of 435.36 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
• PubChem CID: 135628285
• Molecular Formula: C18H13N9O5
• Molecular Weight: 435.36 g/mol
• Exact Mass: 435.10
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1-c1ccccc1
• InChI: InChI=1S/C18H13N9O5/c19-16-17(24-32-23-16)26-15(10-4-2-1-3-5-10)14(21-25-26)18(29)22-20-9-11-8-12(27(30)31)6-7-13(11)28/h1-9,28H,(H2,19,23)(H,22,29)/b20-9+
• InChIKey: UYTGVXLKEXJBIN-AWQFTUOYSA-N
• XLogP: 1.28
• TPSA: 200.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.36
LogP ≤ 5	1.28
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)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide (CID 135628285) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1-c1ccccc1.

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

The InChIKey is UYTGVXLKEXJBIN-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H13N9O5/c19-16-17(24-32-23-16)26-15(10-4-2-1-3-5-10)14(21-25-26)18(29)22-20-9-11-8-12(27(30)31)6-7-13(11)28/h1-9,28H,(H2,19,23)(H,22,29)/b20-9+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide has a molecular weight of 435.36 g/mol, XLogP of 1.28, 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)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 135628285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).