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

C24H19Cl3N4O2S — CID 20998082

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

(E)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanimine (PubChem CID 20998082) has the molecular formula C24H19Cl3N4O2S and a molecular weight of 533.87 g/mol. Its IUPAC name is (E)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanimine.

Molecular Properties

• Compound Name: (E)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanimine
• PubChem CID: 20998082
• Molecular Formula: C24H19Cl3N4O2S
• Molecular Weight: 533.87 g/mol
• Exact Mass: 532.03
• IUPAC Name: (E)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanimine
• SMILES: COc1cc(/C=N/n2cnnc2SCc2ccccc2Cl)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H19Cl3N4O2S/c1-32-23-10-16(6-9-22(23)33-13-17-7-8-19(25)11-21(17)27)12-29-31-15-28-30-24(31)34-14-18-4-2-3-5-20(18)26/h2-12,15H,13-14H2,1H3/b29-12+
• InChIKey: STNOMYWLOTUVIH-XKJRVUDJSA-N
• XLogP: 7.00
• TPSA: 61.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.87
LogP ≤ 5	7.00
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-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanimine?

The IUPAC name of (E)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanimine (CID 20998082) is (E)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanimine.

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

The canonical SMILES for (E)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanimine is COc1cc(/C=N/n2cnnc2SCc2ccccc2Cl)ccc1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is STNOMYWLOTUVIH-XKJRVUDJSA-N. The full InChI is InChI=1S/C24H19Cl3N4O2S/c1-32-23-10-16(6-9-22(23)33-13-17-7-8-19(25)11-21(17)27)12-29-31-15-28-30-24(31)34-14-18-4-2-3-5-20(18)26/h2-12,15H,13-14H2,1H3/b29-12+.

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

(E)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanimine has a molecular weight of 533.87 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanimine is sourced from PubChem (CID 20998082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).