(Z)-1-(4-chlorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine

C17H13Cl3N4S — CID 7710652

About (Z)-1-(4-chlorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine

(Z)-1-(4-chlorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine (PubChem CID 7710652) has the molecular formula C17H13Cl3N4S and a molecular weight of 411.75 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

• Compound Name: (Z)-1-(4-chlorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
• PubChem CID: 7710652
• Molecular Formula: C17H13Cl3N4S
• Molecular Weight: 411.75 g/mol
• Exact Mass: 409.99
• IUPAC Name: (Z)-1-(4-chlorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
• SMILES: Cc1nnc(SCc2ccc(Cl)cc2Cl)n1/N=C\c1ccc(Cl)cc1
• InChI: InChI=1S/C17H13Cl3N4S/c1-11-22-23-17(25-10-13-4-7-15(19)8-16(13)20)24(11)21-9-12-2-5-14(18)6-3-12/h2-9H,10H2,1H3/b21-9-
• InChIKey: JFLOESWGWWIAQT-NKVSQWTQSA-N
• XLogP: 5.72
• TPSA: 43.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.75
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-chlorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine?

The IUPAC name of (Z)-1-(4-chlorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine (CID 7710652) is (Z)-1-(4-chlorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine.

What is the SMILES notation for (Z)-1-(4-chlorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine?

The canonical SMILES for (Z)-1-(4-chlorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine is Cc1nnc(SCc2ccc(Cl)cc2Cl)n1/N=C\c1ccc(Cl)cc1.

What is the InChIKey of (Z)-1-(4-chlorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine?

The InChIKey is JFLOESWGWWIAQT-NKVSQWTQSA-N. The full InChI is InChI=1S/C17H13Cl3N4S/c1-11-22-23-17(25-10-13-4-7-15(19)8-16(13)20)24(11)21-9-12-2-5-14(18)6-3-12/h2-9H,10H2,1H3/b21-9-.

What are the key properties of (Z)-1-(4-chlorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine?

(Z)-1-(4-chlorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine has a molecular weight of 411.75 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-(4-chlorophenyl)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 7710652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).