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

C25H22Cl2N4O2S — CID 6892094

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

(E)-1-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine (PubChem CID 6892094) has the molecular formula C25H22Cl2N4O2S and a molecular weight of 513.45 g/mol. Its IUPAC name is (E)-1-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

• Compound Name: (E)-1-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
• PubChem CID: 6892094
• Molecular Formula: C25H22Cl2N4O2S
• Molecular Weight: 513.45 g/mol
• Exact Mass: 512.08
• IUPAC Name: (E)-1-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine
• SMILES: COc1cccc(/C=N/n2cnnc2SCc2ccc(C)cc2)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H22Cl2N4O2S/c1-17-6-8-18(9-7-17)15-34-25-30-28-16-31(25)29-13-20-4-3-5-23(32-2)24(20)33-14-19-10-11-21(26)22(27)12-19/h3-13,16H,14-15H2,1-2H3/b29-13+
• InChIKey: KQRJMWQDEAGZEE-VFLNYLIXSA-N
• XLogP: 6.66
• 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	513.45
LogP ≤ 5	6.66
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)-1-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine?

The IUPAC name of (E)-1-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine (CID 6892094) is (E)-1-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine.

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

The canonical SMILES for (E)-1-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine is COc1cccc(/C=N/n2cnnc2SCc2ccc(C)cc2)c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is KQRJMWQDEAGZEE-VFLNYLIXSA-N. The full InChI is InChI=1S/C25H22Cl2N4O2S/c1-17-6-8-18(9-7-17)15-34-25-30-28-16-31(25)29-13-20-4-3-5-23(32-2)24(20)33-14-19-10-11-21(26)22(27)12-19/h3-13,16H,14-15H2,1-2H3/b29-13+.

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

(E)-1-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine has a molecular weight of 513.45 g/mol, XLogP of 6.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 6892094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).