1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide

C15H15Br2N9O3 — CID 135538884

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide (PubChem CID 135538884) has the molecular formula C15H15Br2N9O3 and a molecular weight of 529.15 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide
• PubChem CID: 135538884
• Molecular Formula: C15H15Br2N9O3
• Molecular Weight: 529.15 g/mol
• Exact Mass: 526.97
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide
• SMILES: CN(C)Cc1c(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)nnn1-c1nonc1N
• InChI: InChI=1S/C15H15Br2N9O3/c1-25(2)6-10-11(20-24-26(10)14-13(18)22-29-23-14)15(28)21-19-5-7-3-8(16)12(27)9(17)4-7/h3-5,27H,6H2,1-2H3,(H2,18,22)(H,21,28)/b19-5+
• InChIKey: LWYILZIXVOHCCV-PTXOJBNSSA-N
• XLogP: 1.29
• TPSA: 160.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.15
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide (CID 135538884) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide is CN(C)Cc1c(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)nnn1-c1nonc1N.

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

The InChIKey is LWYILZIXVOHCCV-PTXOJBNSSA-N. The full InChI is InChI=1S/C15H15Br2N9O3/c1-25(2)6-10-11(20-24-26(10)14-13(18)22-29-23-14)15(28)21-19-5-7-3-8(16)12(27)9(17)4-7/h3-5,27H,6H2,1-2H3,(H2,18,22)(H,21,28)/b19-5+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide has a molecular weight of 529.15 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 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)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-[(dimethylamino)methyl]triazole-4-carboxamide is sourced from PubChem (CID 135538884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).