(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanimine

C25H21Cl3N4O2S — CID 20998513

About (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanimine

(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanimine (PubChem CID 20998513) has the molecular formula C25H21Cl3N4O2S and a molecular weight of 547.90 g/mol. Its IUPAC name is (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanimine.

Molecular Properties

• Compound Name: (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanimine
• PubChem CID: 20998513
• Molecular Formula: C25H21Cl3N4O2S
• Molecular Weight: 547.90 g/mol
• Exact Mass: 546.05
• IUPAC Name: (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanimine
• SMILES: CCOc1cc(/C=N/n2cnnc2SCc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H21Cl3N4O2S/c1-2-33-24-12-18(6-10-23(24)34-14-19-5-9-21(27)22(28)11-19)13-30-32-16-29-31-25(32)35-15-17-3-7-20(26)8-4-17/h3-13,16H,2,14-15H2,1H3/b30-13+
• InChIKey: OPKZXEDPWXHUGE-VVEOGCPPSA-N
• XLogP: 7.39
• TPSA: 61.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.90
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanimine?

The IUPAC name of (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanimine (CID 20998513) is (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanimine.

What is the SMILES notation for (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanimine?

The canonical SMILES for (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanimine is CCOc1cc(/C=N/n2cnnc2SCc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanimine?

The InChIKey is OPKZXEDPWXHUGE-VVEOGCPPSA-N. The full InChI is InChI=1S/C25H21Cl3N4O2S/c1-2-33-24-12-18(6-10-23(24)34-14-19-5-9-21(27)22(28)11-19)13-30-32-16-29-31-25(32)35-15-17-3-7-20(26)8-4-17/h3-13,16H,2,14-15H2,1H3/b30-13+.

What are the key properties of (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanimine?

(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanimine has a molecular weight of 547.90 g/mol, XLogP of 7.39, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methanimine is sourced from PubChem (CID 20998513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).