N-[(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C26H24Cl2N6O2S — CID 3406916

About N-[(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 3406916) has the molecular formula C26H24Cl2N6O2S and a molecular weight of 555.49 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 3406916
• Molecular Formula: C26H24Cl2N6O2S
• Molecular Weight: 555.49 g/mol
• Exact Mass: 554.11
• IUPAC Name: N-[(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: COc1ccccc1NCc1nnc(SC(C)C(=O)NN=Cc2ccc(Cl)cc2Cl)n1-c1ccccc1
• InChI: InChI=1S/C26H24Cl2N6O2S/c1-17(25(35)32-30-15-18-12-13-19(27)14-21(18)28)37-26-33-31-24(34(26)20-8-4-3-5-9-20)16-29-22-10-6-7-11-23(22)36-2/h3-15,17,29H,16H2,1-2H3,(H,32,35)
• InChIKey: NBWUGBQAOIBIDW-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 93.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.49
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-[(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 3406916) is N-[(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-[(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-[(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccccc1NCc1nnc(SC(C)C(=O)NN=Cc2ccc(Cl)cc2Cl)n1-c1ccccc1.

What is the InChIKey of N-[(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is NBWUGBQAOIBIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N6O2S/c1-17(25(35)32-30-15-18-12-13-19(27)14-21(18)28)37-26-33-31-24(34(26)20-8-4-3-5-9-20)16-29-22-10-6-7-11-23(22)36-2/h3-15,17,29H,16H2,1-2H3,(H,32,35).

What are the key properties of N-[(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-[(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 555.49 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(2-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 3406916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).