2-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol

C22H19N9O7 — CID 136695926

About 2-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol

2-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol (PubChem CID 136695926) has the molecular formula C22H19N9O7 and a molecular weight of 521.45 g/mol. Its IUPAC name is 2-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol.

Molecular Properties

• Compound Name: 2-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
• PubChem CID: 136695926
• Molecular Formula: C22H19N9O7
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.14
• IUPAC Name: 2-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
• SMILES: COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)n2)cc1
• InChI: InChI=1S/C22H19N9O7/c1-37-16-6-4-14(5-7-16)25-21-26-20(23-12-17-3-2-8-38-17)27-22(28-21)29-24-11-13-9-15(30(33)34)10-18(19(13)32)31(35)36/h2-11,32H,12H2,1H3,(H3,23,25,26,27,28,29)/b24-11-
• InChIKey: JSMIABBMRVLBKH-MYKKPKGFSA-N
• XLogP: 3.80
• TPSA: 216.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 2-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol?

The IUPAC name of 2-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol (CID 136695926) is 2-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol.

What is the SMILES notation for 2-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol?

The canonical SMILES for 2-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol is COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)n2)cc1.

What is the InChIKey of 2-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol?

The InChIKey is JSMIABBMRVLBKH-MYKKPKGFSA-N. The full InChI is InChI=1S/C22H19N9O7/c1-37-16-6-4-14(5-7-16)25-21-26-20(23-12-17-3-2-8-38-17)27-22(28-21)29-24-11-13-9-15(30(33)34)10-18(19(13)32)31(35)36/h2-11,32H,12H2,1H3,(H3,23,25,26,27,28,29)/b24-11-.

What are the key properties of 2-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol?

2-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol has a molecular weight of 521.45 g/mol, XLogP of 3.80, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol is sourced from PubChem (CID 136695926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).