1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(1,3-dioxoisoindol-2-yl)propan-2-ylideneamino]-5-phenyltriazole-4-carboxamide

C22H17N9O4 — CID 6059356

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(1,3-dioxoisoindol-2-yl)propan-2-ylideneamino]-5-phenyltriazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(1,3-dioxoisoindol-2-yl)propan-2-ylideneamino]-5-phenyltriazole-4-carboxamide (PubChem CID 6059356) has the molecular formula C22H17N9O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(1,3-dioxoisoindol-2-yl)propan-2-ylideneamino]-5-phenyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(1,3-dioxoisoindol-2-yl)propan-2-ylideneamino]-5-phenyltriazole-4-carboxamide
• PubChem CID: 6059356
• Molecular Formula: C22H17N9O4
• Molecular Weight: 471.44 g/mol
• Exact Mass: 471.14
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(1,3-dioxoisoindol-2-yl)propan-2-ylideneamino]-5-phenyltriazole-4-carboxamide
• SMILES: C/C(CN1C(=O)c2ccccc2C1=O)=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1
• InChI: InChI=1S/C22H17N9O4/c1-12(11-30-21(33)14-9-5-6-10-15(14)22(30)34)24-26-20(32)16-17(13-7-3-2-4-8-13)31(29-25-16)19-18(23)27-35-28-19/h2-10H,11H2,1H3,(H2,23,27)(H,26,32)/b24-12-
• InChIKey: DZPLLAMTTSECEP-MSXFZWOLSA-N
• XLogP: 1.30
• TPSA: 174.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.44
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(1,3-dioxoisoindol-2-yl)propan-2-ylideneamino]-5-phenyltriazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(1,3-dioxoisoindol-2-yl)propan-2-ylideneamino]-5-phenyltriazole-4-carboxamide (CID 6059356) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(1,3-dioxoisoindol-2-yl)propan-2-ylideneamino]-5-phenyltriazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(1,3-dioxoisoindol-2-yl)propan-2-ylideneamino]-5-phenyltriazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(1,3-dioxoisoindol-2-yl)propan-2-ylideneamino]-5-phenyltriazole-4-carboxamide is C/C(CN1C(=O)c2ccccc2C1=O)=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(1,3-dioxoisoindol-2-yl)propan-2-ylideneamino]-5-phenyltriazole-4-carboxamide?

The InChIKey is DZPLLAMTTSECEP-MSXFZWOLSA-N. The full InChI is InChI=1S/C22H17N9O4/c1-12(11-30-21(33)14-9-5-6-10-15(14)22(30)34)24-26-20(32)16-17(13-7-3-2-4-8-13)31(29-25-16)19-18(23)27-35-28-19/h2-10H,11H2,1H3,(H2,23,27)(H,26,32)/b24-12-.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(1,3-dioxoisoindol-2-yl)propan-2-ylideneamino]-5-phenyltriazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-(1,3-dioxoisoindol-2-yl)propan-2-ylideneamino]-5-phenyltriazole-4-carboxamide has a molecular weight of 471.44 g/mol, XLogP of 1.30, 6 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)-N-[(Z)-1-(1,3-dioxoisoindol-2-yl)propan-2-ylideneamino]-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 6059356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).