1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide

C19H16N8O4 — CID 135630423

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 135630423) 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)-(2,4-dihydroxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
• PubChem CID: 135630423
• 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)-(2,4-dihydroxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
• SMILES: Cc1ccc(-c2c(C(=O)N/N=C/c3ccc(O)cc3O)nnn2-c2nonc2N)cc1
• InChI: InChI=1S/C19H16N8O4/c1-10-2-4-11(5-3-10)16-15(22-26-27(16)18-17(20)24-31-25-18)19(30)23-21-9-12-6-7-13(28)8-14(12)29/h2-9,28-29H,1H3,(H2,20,24)(H,23,30)/b21-9+
• InChIKey: WENXMTSBYYNJIL-ZVBGSRNCSA-N
• XLogP: 1.38
• 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	1.38
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)-(2,4-dihydroxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide (CID 135630423) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide is Cc1ccc(-c2c(C(=O)N/N=C/c3ccc(O)cc3O)nnn2-c2nonc2N)cc1.

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

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

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide has a molecular weight of 420.39 g/mol, XLogP of 1.38, 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)-(2,4-dihydroxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 135630423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).