1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3-chlorophenyl)ethylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide

C21H19ClN8O3 — CID 3771279

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3-chlorophenyl)ethylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3-chlorophenyl)ethylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide (PubChem CID 3771279) has the molecular formula C21H19ClN8O3 and a molecular weight of 466.89 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3-chlorophenyl)ethylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3-chlorophenyl)ethylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide
• PubChem CID: 3771279
• Molecular Formula: C21H19ClN8O3
• Molecular Weight: 466.89 g/mol
• Exact Mass: 466.13
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3-chlorophenyl)ethylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide
• SMILES: CCOc1cccc(-c2c(C(=O)NN=C(C)c3cccc(Cl)c3)nnn2-c2nonc2N)c1
• InChI: InChI=1S/C21H19ClN8O3/c1-3-32-16-9-5-7-14(11-16)18-17(25-29-30(18)20-19(23)27-33-28-20)21(31)26-24-12(2)13-6-4-8-15(22)10-13/h4-11H,3H2,1-2H3,(H2,23,27)(H,26,31)
• InChIKey: VJYDVYHHGWTDPP-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 146.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.89
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[1-(3-chlorophenyl)ethylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3-chlorophenyl)ethylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide (CID 3771279) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3-chlorophenyl)ethylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3-chlorophenyl)ethylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3-chlorophenyl)ethylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide is CCOc1cccc(-c2c(C(=O)NN=C(C)c3cccc(Cl)c3)nnn2-c2nonc2N)c1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3-chlorophenyl)ethylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide?

The InChIKey is VJYDVYHHGWTDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN8O3/c1-3-32-16-9-5-7-14(11-16)18-17(25-29-30(18)20-19(23)27-33-28-20)21(31)26-24-12(2)13-6-4-8-15(22)10-13/h4-11H,3H2,1-2H3,(H2,23,27)(H,26,31).

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3-chlorophenyl)ethylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3-chlorophenyl)ethylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide has a molecular weight of 466.89 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(3-chlorophenyl)ethylideneamino]-5-(3-ethoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 3771279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).