1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide

C22H20N8O4 — CID 6243096

IUPAC1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide
SMILESC/C(CCc1ccccc1)=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N8O4/c1-13(7-8-14-5-3-2-4-6-14)24-26-22(31)18-19(15-9-10-16-17(11-15)33-12-32-16)30(29-25-18)21-20(23)27-34-28-21/h2-6,9-11H,7-8,12H2,1H3,(H2,23,27)(H,26,31)/b24-13-
InChIKeyDGMDMFZXPMGXJR-CFRMEGHHSA-N
MW460.45 g/mol
LogP2.37
Rot. Bonds7

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide (PubChem CID 6243096) has the molecular formula C22H20N8O4 and a molecular weight of 460.45 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide
PubChem CID6243096
Molecular FormulaC22H20N8O4
Molecular Weight460.45 g/mol
Exact Mass460.16
IUPAC Name1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide
SMILESC/C(CCc1ccccc1)=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H20N8O4/c1-13(7-8-14-5-3-2-4-6-14)24-26-22(31)18-19(15-9-10-16-17(11-15)33-12-32-16)30(29-25-18)21-20(23)27-34-28-21/h2-6,9-11H,7-8,12H2,1H3,(H2,23,27)(H,26,31)/b24-13-
InChIKeyDGMDMFZXPMGXJR-CFRMEGHHSA-N
XLogP2.37
TPSA155.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide?
The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide (CID 6243096) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide?
The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide is C/C(CCc1ccccc1)=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide?
The InChIKey is DGMDMFZXPMGXJR-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H20N8O4/c1-13(7-8-14-5-3-2-4-6-14)24-26-22(31)18-19(15-9-10-16-17(11-15)33-12-32-16)30(29-25-18)21-20(23)27-34-28-21/h2-6,9-11H,7-8,12H2,1H3,(H2,23,27)(H,26,31)/b24-13-.
What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide?
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide has a molecular weight of 460.45 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 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-(1,3-benzodioxol-5-yl)-N-[(Z)-4-phenylbutan-2-ylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6243096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).