[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[[4-(diethylcarbamoyloxy)phenyl]methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium

C20H27N10O4+ — CID 4685702

About [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[[4-(diethylcarbamoyloxy)phenyl]methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium

[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[[4-(diethylcarbamoyloxy)phenyl]methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium (PubChem CID 4685702) has the molecular formula C20H27N10O4+ and a molecular weight of 471.50 g/mol. Its IUPAC name is [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[[4-(diethylcarbamoyloxy)phenyl]methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium.

Molecular Properties

• Compound Name: [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[[4-(diethylcarbamoyloxy)phenyl]methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium
• PubChem CID: 4685702
• Molecular Formula: C20H27N10O4+
• Molecular Weight: 471.50 g/mol
• Exact Mass: 471.22
• IUPAC Name: [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[[4-(diethylcarbamoyloxy)phenyl]methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium
• SMILES: CCN(CC)C(=O)Oc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2C[NH+](C)C)cc1
• InChI: InChI=1S/C20H26N10O4/c1-5-29(6-2)20(32)33-14-9-7-13(8-10-14)11-22-24-19(31)16-15(12-28(3)4)30(27-23-16)18-17(21)25-34-26-18/h7-11H,5-6,12H2,1-4H3,(H2,21,25)(H,24,31)/p+1
• InChIKey: QFYMGTLYMTUXML-UHFFFAOYSA-O
• XLogP: -0.52
• TPSA: 171.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.50
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[[[4-(diethylcarbamoyloxy)phenyl]methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium?

The IUPAC name of [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[[4-(diethylcarbamoyloxy)phenyl]methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium (CID 4685702) is [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[[4-(diethylcarbamoyloxy)phenyl]methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium.

What is the SMILES notation for [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[[4-(diethylcarbamoyloxy)phenyl]methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium?

The canonical SMILES for [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[[4-(diethylcarbamoyloxy)phenyl]methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium is CCN(CC)C(=O)Oc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2C[NH+](C)C)cc1.

What is the InChIKey of [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[[4-(diethylcarbamoyloxy)phenyl]methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium?

The InChIKey is QFYMGTLYMTUXML-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N10O4/c1-5-29(6-2)20(32)33-14-9-7-13(8-10-14)11-22-24-19(31)16-15(12-28(3)4)30(27-23-16)18-17(21)25-34-26-18/h7-11H,5-6,12H2,1-4H3,(H2,21,25)(H,24,31)/p+1.

What are the key properties of [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[[4-(diethylcarbamoyloxy)phenyl]methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium?

[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[[4-(diethylcarbamoyloxy)phenyl]methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium has a molecular weight of 471.50 g/mol, XLogP of -0.52, 9 rotatable bonds, 3 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-[[[4-(diethylcarbamoyloxy)phenyl]methylideneamino]carbamoyl]triazol-4-yl]methyl-dimethylazanium is sourced from PubChem (CID 4685702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).