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

C18H14N8O4 — CID 135650773

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide (PubChem CID 135650773) has the molecular formula C18H14N8O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
• PubChem CID: 135650773
• Molecular Formula: C18H14N8O4
• Molecular Weight: 406.36 g/mol
• Exact Mass: 406.11
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(O)c(O)c2)c1-c1ccccc1
• InChI: InChI=1S/C18H14N8O4/c19-16-17(24-30-23-16)26-15(11-4-2-1-3-5-11)14(21-25-26)18(29)22-20-9-10-6-7-12(27)13(28)8-10/h1-9,27-28H,(H2,19,23)(H,22,29)/b20-9+
• InChIKey: JJTAZISVPWFWHO-AWQFTUOYSA-N
• XLogP: 1.07
• TPSA: 177.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.36
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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)-(3,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide (CID 135650773) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(O)c(O)c2)c1-c1ccccc1.

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

The InChIKey is JJTAZISVPWFWHO-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H14N8O4/c19-16-17(24-30-23-16)26-15(11-4-2-1-3-5-11)14(21-25-26)18(29)22-20-9-10-6-7-12(27)13(28)8-10/h1-9,27-28H,(H2,19,23)(H,22,29)/b20-9+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide has a molecular weight of 406.36 g/mol, XLogP of 1.07, 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)-(3,4-dihydroxyphenyl)methylideneamino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 135650773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).