4-chloro-2-[(Z)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C23H19ClN8O4 — CID 136835420

About 4-chloro-2-[(Z)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

4-chloro-2-[(Z)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 136835420) has the molecular formula C23H19ClN8O4 and a molecular weight of 506.91 g/mol. Its IUPAC name is 4-chloro-2-[(Z)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 4-chloro-2-[(Z)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 136835420
• Molecular Formula: C23H19ClN8O4
• Molecular Weight: 506.91 g/mol
• Exact Mass: 506.12
• IUPAC Name: 4-chloro-2-[(Z)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• SMILES: COc1ccc(Nc2nc(N/N=C\c3cc(Cl)ccc3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
• InChI: InChI=1S/C23H19ClN8O4/c1-36-19-9-5-17(6-10-19)27-22-28-21(26-16-3-7-18(8-4-16)32(34)35)29-23(30-22)31-25-13-14-12-15(24)2-11-20(14)33/h2-13,33H,1H3,(H3,26,27,28,29,30,31)/b25-13-
• InChIKey: QKTWGBATNBOSLQ-MXAYSNPKSA-N
• XLogP: 5.08
• TPSA: 159.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	506.91
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 4-chloro-2-[(Z)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The IUPAC name of 4-chloro-2-[(Z)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 136835420) is 4-chloro-2-[(Z)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

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

The canonical SMILES for 4-chloro-2-[(Z)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is COc1ccc(Nc2nc(N/N=C\c3cc(Cl)ccc3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1.

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

The InChIKey is QKTWGBATNBOSLQ-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H19ClN8O4/c1-36-19-9-5-17(6-10-19)27-22-28-21(26-16-3-7-18(8-4-16)32(34)35)29-23(30-22)31-25-13-14-12-15(24)2-11-20(14)33/h2-13,33H,1H3,(H3,26,27,28,29,30,31)/b25-13-.

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

4-chloro-2-[(Z)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 506.91 g/mol, XLogP of 5.08, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[(Z)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 136835420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).