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

C15H14ClN9O4 — CID 6869622

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-propyltriazole-4-carboxamide (PubChem CID 6869622) has the molecular formula C15H14ClN9O4 and a molecular weight of 419.79 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-propyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
• PubChem CID: 6869622
• Molecular Formula: C15H14ClN9O4
• Molecular Weight: 419.79 g/mol
• Exact Mass: 419.09
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-propyltriazole-4-carboxamide
• SMILES: CCCc1c(C(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)nnn1-c1nonc1N
• InChI: InChI=1S/C15H14ClN9O4/c1-2-3-10-12(19-23-24(10)14-13(17)21-29-22-14)15(26)20-18-7-8-4-5-9(16)11(6-8)25(27)28/h4-7H,2-3H2,1H3,(H2,17,21)(H,20,26)/b18-7+
• InChIKey: RCVRGGCEGYCTNS-CNHKJKLMSA-N
• XLogP: 1.51
• TPSA: 180.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.79
LogP ≤ 5	1.51
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-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-propyltriazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-propyltriazole-4-carboxamide (CID 6869622) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-propyltriazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-propyltriazole-4-carboxamide is CCCc1c(C(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)nnn1-c1nonc1N.

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

The InChIKey is RCVRGGCEGYCTNS-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H14ClN9O4/c1-2-3-10-12(19-23-24(10)14-13(17)21-29-22-14)15(26)20-18-7-8-4-5-9(16)11(6-8)25(27)28/h4-7H,2-3H2,1H3,(H2,17,21)(H,20,26)/b18-7+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-propyltriazole-4-carboxamide has a molecular weight of 419.79 g/mol, XLogP of 1.51, 7 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-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-5-propyltriazole-4-carboxamide is sourced from PubChem (CID 6869622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).