(Z)-1-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine

C20H19ClF2N4O2S — CID 6311218

About (Z)-1-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine

(Z)-1-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine (PubChem CID 6311218) has the molecular formula C20H19ClF2N4O2S and a molecular weight of 452.91 g/mol. Its IUPAC name is (Z)-1-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

• Compound Name: (Z)-1-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
• PubChem CID: 6311218
• Molecular Formula: C20H19ClF2N4O2S
• Molecular Weight: 452.91 g/mol
• Exact Mass: 452.09
• IUPAC Name: (Z)-1-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
• SMILES: COc1ccc(/C=N\n2c(SC)nnc2C(F)F)cc1COc1ccc(Cl)cc1C
• InChI: InChI=1S/C20H19ClF2N4O2S/c1-12-8-15(21)5-7-16(12)29-11-14-9-13(4-6-17(14)28-2)10-24-27-19(18(22)23)25-26-20(27)30-3/h4-10,18H,11H2,1-3H3/b24-10-
• InChIKey: ZCZOZYNSSCNCJS-VROXFSQNSA-N
• XLogP: 5.37
• TPSA: 61.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.91
LogP ≤ 5	5.37
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 (Z)-1-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine?

The IUPAC name of (Z)-1-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine (CID 6311218) is (Z)-1-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine.

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

The canonical SMILES for (Z)-1-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine is COc1ccc(/C=N\n2c(SC)nnc2C(F)F)cc1COc1ccc(Cl)cc1C.

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

The InChIKey is ZCZOZYNSSCNCJS-VROXFSQNSA-N. The full InChI is InChI=1S/C20H19ClF2N4O2S/c1-12-8-15(21)5-7-16(12)29-11-14-9-13(4-6-17(14)28-2)10-24-27-19(18(22)23)25-26-20(27)30-3/h4-10,18H,11H2,1-3H3/b24-10-.

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

(Z)-1-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine has a molecular weight of 452.91 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 6311218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).