4-diazenyl-1H-imidazole-5-carboxamide;2-isocyanatoethylbenzene;4-oxo-3-(2-phenylethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

C26H26N12O4 — CID 159745816

About 4-diazenyl-1H-imidazole-5-carboxamide;2-isocyanatoethylbenzene;4-oxo-3-(2-phenylethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

4-diazenyl-1H-imidazole-5-carboxamide;2-isocyanatoethylbenzene;4-oxo-3-(2-phenylethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (PubChem CID 159745816) has the molecular formula C26H26N12O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is 4-diazenyl-1H-imidazole-5-carboxamide;2-isocyanatoethylbenzene;4-oxo-3-(2-phenylethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.

Molecular Properties

• Compound Name: 4-diazenyl-1H-imidazole-5-carboxamide;2-isocyanatoethylbenzene;4-oxo-3-(2-phenylethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
• PubChem CID: 159745816
• Molecular Formula: C26H26N12O4
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.22
• IUPAC Name: 4-diazenyl-1H-imidazole-5-carboxamide;2-isocyanatoethylbenzene;4-oxo-3-(2-phenylethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
• SMILES: NC(=O)c1ncn2c(=O)n(CCc3ccccc3)nnc12.O=C=NCCc1ccccc1.[H]/N=N/c1nc[nH]c1C(N)=O
• InChI: InChI=1S/C13H12N6O2.C9H9NO.C4H5N5O/c14-11(20)10-12-16-17-19(13(21)18(12)8-15-10)7-6-9-4-2-1-3-5-9;11-8-10-7-6-9-4-2-1-3-5-9;5-3(10)2-4(9-6)8-1-7-2/h1-5,8H,6-7H2,(H2,14,20);1-5H,6-7H2;1,6H,(H2,5,10)(H,7,8)/b;;9-6+
• InChIKey: KFSJZSRGUWFQPC-TZXPNQOBSA-N
• XLogP: 1.36
• TPSA: 245.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.57
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-diazenyl-1H-imidazole-5-carboxamide;2-isocyanatoethylbenzene;4-oxo-3-(2-phenylethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?

The IUPAC name of 4-diazenyl-1H-imidazole-5-carboxamide;2-isocyanatoethylbenzene;4-oxo-3-(2-phenylethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (CID 159745816) is 4-diazenyl-1H-imidazole-5-carboxamide;2-isocyanatoethylbenzene;4-oxo-3-(2-phenylethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.

What is the SMILES notation for 4-diazenyl-1H-imidazole-5-carboxamide;2-isocyanatoethylbenzene;4-oxo-3-(2-phenylethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?

The canonical SMILES for 4-diazenyl-1H-imidazole-5-carboxamide;2-isocyanatoethylbenzene;4-oxo-3-(2-phenylethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is NC(=O)c1ncn2c(=O)n(CCc3ccccc3)nnc12.O=C=NCCc1ccccc1.[H]/N=N/c1nc[nH]c1C(N)=O.

What is the InChIKey of 4-diazenyl-1H-imidazole-5-carboxamide;2-isocyanatoethylbenzene;4-oxo-3-(2-phenylethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?

The InChIKey is KFSJZSRGUWFQPC-TZXPNQOBSA-N. The full InChI is InChI=1S/C13H12N6O2.C9H9NO.C4H5N5O/c14-11(20)10-12-16-17-19(13(21)18(12)8-15-10)7-6-9-4-2-1-3-5-9;11-8-10-7-6-9-4-2-1-3-5-9;5-3(10)2-4(9-6)8-1-7-2/h1-5,8H,6-7H2,(H2,14,20);1-5H,6-7H2;1,6H,(H2,5,10)(H,7,8)/b;;9-6+.

What are the key properties of 4-diazenyl-1H-imidazole-5-carboxamide;2-isocyanatoethylbenzene;4-oxo-3-(2-phenylethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?

4-diazenyl-1H-imidazole-5-carboxamide;2-isocyanatoethylbenzene;4-oxo-3-(2-phenylethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide has a molecular weight of 570.57 g/mol, XLogP of 1.36, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-diazenyl-1H-imidazole-5-carboxamide;2-isocyanatoethylbenzene;4-oxo-3-(2-phenylethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is sourced from PubChem (CID 159745816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).