1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chloro-6-fluorophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide

C18H11ClFN9O4 — CID 4859090

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chloro-6-fluorophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chloro-6-fluorophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide (PubChem CID 4859090) has the molecular formula C18H11ClFN9O4 and a molecular weight of 471.80 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chloro-6-fluorophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chloro-6-fluorophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
• PubChem CID: 4859090
• Molecular Formula: C18H11ClFN9O4
• Molecular Weight: 471.80 g/mol
• Exact Mass: 471.06
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chloro-6-fluorophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(C(=O)NN=Cc2c(F)cccc2Cl)c1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C18H11ClFN9O4/c19-12-2-1-3-13(20)11(12)8-22-24-18(30)14-15(9-4-6-10(7-5-9)29(31)32)28(27-23-14)17-16(21)25-33-26-17/h1-8H,(H2,21,25)(H,24,30)
• InChIKey: GMZVDBCDKGRORW-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 180.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.80
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(2-chloro-6-fluorophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chloro-6-fluorophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide (CID 4859090) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chloro-6-fluorophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chloro-6-fluorophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chloro-6-fluorophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)NN=Cc2c(F)cccc2Cl)c1-c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chloro-6-fluorophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide?

The InChIKey is GMZVDBCDKGRORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN9O4/c19-12-2-1-3-13(20)11(12)8-22-24-18(30)14-15(9-4-6-10(7-5-9)29(31)32)28(27-23-14)17-16(21)25-33-26-17/h1-8H,(H2,21,25)(H,24,30).

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chloro-6-fluorophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chloro-6-fluorophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide has a molecular weight of 471.80 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chloro-6-fluorophenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 4859090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).