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

C22H15N9O5 — CID 135581279

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide (PubChem CID 135581279) has the molecular formula C22H15N9O5 and a molecular weight of 485.42 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
• PubChem CID: 135581279
• Molecular Formula: C22H15N9O5
• Molecular Weight: 485.42 g/mol
• Exact Mass: 485.12
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(C(=O)N/N=C/c2c(O)ccc3ccccc23)c1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H15N9O5/c23-20-21(28-36-27-20)30-19(13-5-8-14(9-6-13)31(34)35)18(25-29-30)22(33)26-24-11-16-15-4-2-1-3-12(15)7-10-17(16)32/h1-11,32H,(H2,23,27)(H,26,33)/b24-11+
• InChIKey: YSWBPBTZRKGHIQ-BHGWPJFGSA-N
• XLogP: 2.43
• TPSA: 200.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.42
LogP ≤ 5	2.43
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-hydroxynaphthalen-1-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide (CID 135581279) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)N/N=C/c2c(O)ccc3ccccc23)c1-c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is YSWBPBTZRKGHIQ-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H15N9O5/c23-20-21(28-36-27-20)30-19(13-5-8-14(9-6-13)31(34)35)18(25-29-30)22(33)26-24-11-16-15-4-2-1-3-12(15)7-10-17(16)32/h1-11,32H,(H2,23,27)(H,26,33)/b24-11+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide has a molecular weight of 485.42 g/mol, XLogP of 2.43, 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-hydroxynaphthalen-1-yl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 135581279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).