1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide

C19H16N8O4 — CID 135679772

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide (PubChem CID 135679772) has the molecular formula C19H16N8O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
• PubChem CID: 135679772
• Molecular Formula: C19H16N8O4
• Molecular Weight: 420.39 g/mol
• Exact Mass: 420.13
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide
• SMILES: C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccc(O)cc1O
• InChI: InChI=1S/C19H16N8O4/c1-10(13-8-7-12(28)9-14(13)29)21-23-19(30)15-16(11-5-3-2-4-6-11)27(26-22-15)18-17(20)24-31-25-18/h2-9,28-29H,1H3,(H2,20,24)(H,23,30)/b21-10+
• InChIKey: NKWXCOOKLJNCEW-UFFVCSGVSA-N
• XLogP: 1.46
• TPSA: 177.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.39
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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)-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide (CID 135679772) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide is C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccc(O)cc1O.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide?

The InChIKey is NKWXCOOKLJNCEW-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H16N8O4/c1-10(13-8-7-12(28)9-14(13)29)21-23-19(30)15-16(11-5-3-2-4-6-11)27(26-22-15)18-17(20)24-31-25-18/h2-9,28-29H,1H3,(H2,20,24)(H,23,30)/b21-10+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide has a molecular weight of 420.39 g/mol, XLogP of 1.46, 5 rotatable bonds, 4 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)-1-(2,4-dihydroxyphenyl)ethylideneamino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 135679772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).