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

C15H16N8O4 — CID 135606501

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide (PubChem CID 135606501) has the molecular formula C15H16N8O4 and a molecular weight of 372.35 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
• PubChem CID: 135606501
• Molecular Formula: C15H16N8O4
• Molecular Weight: 372.35 g/mol
• Exact Mass: 372.13
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide
• SMILES: CCCc1c(C(=O)N/N=C/c2ccc(O)cc2O)nnn1-c1nonc1N
• InChI: InChI=1S/C15H16N8O4/c1-2-3-10-12(18-22-23(10)14-13(16)20-27-21-14)15(26)19-17-7-8-4-5-9(24)6-11(8)25/h4-7,24-25H,2-3H2,1H3,(H2,16,20)(H,19,26)/b17-7+
• InChIKey: BTGQGRCUTVCSSV-REZTVBANSA-N
• XLogP: 0.36
• TPSA: 177.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.35
LogP ≤ 5	0.36
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-propyltriazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide (CID 135606501) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide is CCCc1c(C(=O)N/N=C/c2ccc(O)cc2O)nnn1-c1nonc1N.

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

The InChIKey is BTGQGRCUTVCSSV-REZTVBANSA-N. The full InChI is InChI=1S/C15H16N8O4/c1-2-3-10-12(18-22-23(10)14-13(16)20-27-21-14)15(26)19-17-7-8-4-5-9(24)6-11(8)25/h4-7,24-25H,2-3H2,1H3,(H2,16,20)(H,19,26)/b17-7+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-5-propyltriazole-4-carboxamide has a molecular weight of 372.35 g/mol, XLogP of 0.36, 6 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-propyltriazole-4-carboxamide is sourced from PubChem (CID 135606501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).