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

C20H18N10O5 — CID 136846336

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 136846336) has the molecular formula C20H18N10O5 and a molecular weight of 478.43 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]triazole-4-carboxamide
• PubChem CID: 136846336
• Molecular Formula: C20H18N10O5
• Molecular Weight: 478.43 g/mol
• Exact Mass: 478.15
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]triazole-4-carboxamide
• SMILES: NC(=O)c1ccccc1NCc1c(C(=O)N/N=C\c2ccc(O)cc2O)nnn1-c1nonc1N
• InChI: InChI=1S/C20H18N10O5/c21-17-19(28-35-27-17)30-14(9-23-13-4-2-1-3-12(13)18(22)33)16(25-29-30)20(34)26-24-8-10-5-6-11(31)7-15(10)32/h1-8,23,31-32H,9H2,(H2,21,27)(H2,22,33)(H,26,34)/b24-8-
• InChIKey: IEQIKXNHCXCGOR-GYRAYZOKSA-N
• XLogP: 0.12
• TPSA: 232.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	478.43
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]triazole-4-carboxamide (CID 136846336) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]triazole-4-carboxamide is NC(=O)c1ccccc1NCc1c(C(=O)N/N=C\c2ccc(O)cc2O)nnn1-c1nonc1N.

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

The InChIKey is IEQIKXNHCXCGOR-GYRAYZOKSA-N. The full InChI is InChI=1S/C20H18N10O5/c21-17-19(28-35-27-17)30-14(9-23-13-4-2-1-3-12(13)18(22)33)16(25-29-30)20(34)26-24-8-10-5-6-11(31)7-15(10)32/h1-8,23,31-32H,9H2,(H2,21,27)(H2,22,33)(H,26,34)/b24-8-.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(2-carbamoylanilino)methyl]-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 478.43 g/mol, XLogP of 0.12, 8 rotatable bonds, 6 hydrogen bond donors, and 13 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-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 136846336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).