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

C21H21ClF2N4O2S — CID 6311211

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

(Z)-1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine (PubChem CID 6311211) has the molecular formula C21H21ClF2N4O2S and a molecular weight of 466.94 g/mol. Its IUPAC name is (Z)-1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

• Compound Name: (Z)-1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
• PubChem CID: 6311211
• Molecular Formula: C21H21ClF2N4O2S
• Molecular Weight: 466.94 g/mol
• Exact Mass: 466.10
• IUPAC Name: (Z)-1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine
• SMILES: COc1ccc(/C=N\n2c(SC)nnc2C(F)F)cc1COc1cc(C)c(Cl)c(C)c1
• InChI: InChI=1S/C21H21ClF2N4O2S/c1-12-7-16(8-13(2)18(12)22)30-11-15-9-14(5-6-17(15)29-3)10-25-28-20(19(23)24)26-27-21(28)31-4/h5-10,19H,11H2,1-4H3/b25-10-
• InChIKey: XJBMKYLDHHFZJP-MRUKODCESA-N
• XLogP: 5.68
• TPSA: 61.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.94
LogP ≤ 5	5.68
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-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine?

The IUPAC name of (Z)-1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine (CID 6311211) is (Z)-1-[3-[(4-chloro-3,5-dimethylphenoxy)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-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine?

The canonical SMILES for (Z)-1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine is COc1ccc(/C=N\n2c(SC)nnc2C(F)F)cc1COc1cc(C)c(Cl)c(C)c1.

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

The InChIKey is XJBMKYLDHHFZJP-MRUKODCESA-N. The full InChI is InChI=1S/C21H21ClF2N4O2S/c1-12-7-16(8-13(2)18(12)22)30-11-15-9-14(5-6-17(15)29-3)10-25-28-20(19(23)24)26-27-21(28)31-4/h5-10,19H,11H2,1-4H3/b25-10-.

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

(Z)-1-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine has a molecular weight of 466.94 g/mol, XLogP of 5.68, 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-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 6311211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).