[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-cyclohexyl-methylazanium

C20H26N9O4+ — CID 135851673

About [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-cyclohexyl-methylazanium

[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-cyclohexyl-methylazanium (PubChem CID 135851673) has the molecular formula C20H26N9O4+ and a molecular weight of 456.49 g/mol. Its IUPAC name is [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-cyclohexyl-methylazanium.

Molecular Properties

• Compound Name: [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-cyclohexyl-methylazanium
• PubChem CID: 135851673
• Molecular Formula: C20H26N9O4+
• Molecular Weight: 456.49 g/mol
• Exact Mass: 456.21
• IUPAC Name: [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-cyclohexyl-methylazanium
• SMILES: C[NH+](Cc1c(C(=O)N/N=C/c2ccc(O)cc2O)nnn1-c1nonc1N)C1CCCCC1
• InChI: InChI=1S/C20H25N9O4/c1-28(13-5-3-2-4-6-13)11-15-17(23-27-29(15)19-18(21)25-33-26-19)20(32)24-22-10-12-7-8-14(30)9-16(12)31/h7-10,13,30-31H,2-6,11H2,1H3,(H2,21,25)(H,24,32)/p+1/b22-10+
• InChIKey: JFLJLTAKGOBOLC-LSHDLFTRSA-O
• XLogP: -0.25
• TPSA: 182.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.49
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	5
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 [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-cyclohexyl-methylazanium?

The IUPAC name of [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-cyclohexyl-methylazanium (CID 135851673) is [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-cyclohexyl-methylazanium.

What is the SMILES notation for [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-cyclohexyl-methylazanium?

The canonical SMILES for [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-cyclohexyl-methylazanium is C[NH+](Cc1c(C(=O)N/N=C/c2ccc(O)cc2O)nnn1-c1nonc1N)C1CCCCC1.

What is the InChIKey of [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-cyclohexyl-methylazanium?

The InChIKey is JFLJLTAKGOBOLC-LSHDLFTRSA-O. The full InChI is InChI=1S/C20H25N9O4/c1-28(13-5-3-2-4-6-13)11-15-17(23-27-29(15)19-18(21)25-33-26-19)20(32)24-22-10-12-7-8-14(30)9-16(12)31/h7-10,13,30-31H,2-6,11H2,1H3,(H2,21,25)(H,24,32)/p+1/b22-10+.

What are the key properties of [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-cyclohexyl-methylazanium?

[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-cyclohexyl-methylazanium has a molecular weight of 456.49 g/mol, XLogP of -0.25, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(E)-(2,4-dihydroxyphenyl)methylideneamino]carbamoyl]triazol-4-yl]methyl-cyclohexyl-methylazanium is sourced from PubChem (CID 135851673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).