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

C20H25N9O3 — CID 136846221

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[cyclohexyl(methyl)amino]methyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 136846221) has the molecular formula C20H25N9O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[cyclohexyl(methyl)amino]methyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[cyclohexyl(methyl)amino]methyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]triazole-4-carboxamide
• PubChem CID: 136846221
• Molecular Formula: C20H25N9O3
• Molecular Weight: 439.48 g/mol
• Exact Mass: 439.21
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[cyclohexyl(methyl)amino]methyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]triazole-4-carboxamide
• SMILES: CN(Cc1c(C(=O)N/N=C\c2ccccc2O)nnn1-c1nonc1N)C1CCCCC1
• InChI: InChI=1S/C20H25N9O3/c1-28(14-8-3-2-4-9-14)12-15-17(23-27-29(15)19-18(21)25-32-26-19)20(31)24-22-11-13-7-5-6-10-16(13)30/h5-7,10-11,14,30H,2-4,8-9,12H2,1H3,(H2,21,25)(H,24,31)/b22-11-
• InChIKey: ICVXHANKWSMDRE-JJFYIABZSA-N
• XLogP: 1.47
• TPSA: 160.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.48
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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)-5-[[cyclohexyl(methyl)amino]methyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[cyclohexyl(methyl)amino]methyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]triazole-4-carboxamide (CID 136846221) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[cyclohexyl(methyl)amino]methyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[cyclohexyl(methyl)amino]methyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]triazole-4-carboxamide is CN(Cc1c(C(=O)N/N=C\c2ccccc2O)nnn1-c1nonc1N)C1CCCCC1.

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

The InChIKey is ICVXHANKWSMDRE-JJFYIABZSA-N. The full InChI is InChI=1S/C20H25N9O3/c1-28(14-8-3-2-4-9-14)12-15-17(23-27-29(15)19-18(21)25-32-26-19)20(31)24-22-11-13-7-5-6-10-16(13)30/h5-7,10-11,14,30H,2-4,8-9,12H2,1H3,(H2,21,25)(H,24,31)/b22-11-.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[cyclohexyl(methyl)amino]methyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 439.48 g/mol, XLogP of 1.47, 7 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)-5-[[cyclohexyl(methyl)amino]methyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 136846221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).