1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide

C22H22N10O4 — CID 2042125

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 2042125) has the molecular formula C22H22N10O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide
• PubChem CID: 2042125
• Molecular Formula: C22H22N10O4
• Molecular Weight: 490.48 g/mol
• Exact Mass: 490.18
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide
• SMILES: CCOc1ccccc1C=NNC(=O)c1nnn(-c2nonc2N)c1CNc1ccccc1C(N)=O
• InChI: InChI=1S/C22H22N10O4/c1-2-35-17-10-6-3-7-13(17)11-26-28-22(34)18-16(32(31-27-18)21-19(23)29-36-30-21)12-25-15-9-5-4-8-14(15)20(24)33/h3-11,25H,2,12H2,1H3,(H2,23,29)(H2,24,33)(H,28,34)
• InChIKey: HAYVJEGVUQVXKZ-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 201.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.48
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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)-5-[(2-carbamoylanilino)methyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide (CID 2042125) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide is CCOc1ccccc1C=NNC(=O)c1nnn(-c2nonc2N)c1CNc1ccccc1C(N)=O.

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

The InChIKey is HAYVJEGVUQVXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N10O4/c1-2-35-17-10-6-3-7-13(17)11-26-28-22(34)18-16(32(31-27-18)21-19(23)29-36-30-21)12-25-15-9-5-4-8-14(15)20(24)33/h3-11,25H,2,12H2,1H3,(H2,23,29)(H2,24,33)(H,28,34).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 490.48 g/mol, XLogP of 1.11, 10 rotatable bonds, 4 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)-5-[(2-carbamoylanilino)methyl]-N-[(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 2042125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).