1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide

C22H17N13O6 — CID 6069013

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 6069013) has the molecular formula C22H17N13O6 and a molecular weight of 559.46 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide
• PubChem CID: 6069013
• Molecular Formula: C22H17N13O6
• Molecular Weight: 559.46 g/mol
• Exact Mass: 559.14
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide
• SMILES: C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1-c1cccc([N+](=O)[O-])c1)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C
• InChI: InChI=1S/C22H17N13O6/c1-11(17-12(2)32(30-25-17)14-6-8-15(9-7-14)34(37)38)24-27-22(36)18-19(13-4-3-5-16(10-13)35(39)40)33(31-26-18)21-20(23)28-41-29-21/h3-10H,1-2H3,(H2,23,28)(H,27,36)/b24-11-
• InChIKey: YRZYSFWNROQLFB-MYKKPKGFSA-N
• XLogP: 1.76
• TPSA: 254.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.46
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-N-[(Z)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide (CID 6069013) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide is C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1-c1cccc([N+](=O)[O-])c1)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C.

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

The InChIKey is YRZYSFWNROQLFB-MYKKPKGFSA-N. The full InChI is InChI=1S/C22H17N13O6/c1-11(17-12(2)32(30-25-17)14-6-8-15(9-7-14)34(37)38)24-27-22(36)18-19(13-4-3-5-16(10-13)35(39)40)33(31-26-18)21-20(23)28-41-29-21/h3-10H,1-2H3,(H2,23,28)(H,27,36)/b24-11-.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 559.46 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]ethylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 6069013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).