(Z)-1-(2-chloro-3,4-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine

C13H15ClN4O2S — CID 110521624

About (Z)-1-(2-chloro-3,4-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine

(Z)-1-(2-chloro-3,4-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (PubChem CID 110521624) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is (Z)-1-(2-chloro-3,4-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.

Molecular Properties

• Compound Name: (Z)-1-(2-chloro-3,4-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
• PubChem CID: 110521624
• Molecular Formula: C13H15ClN4O2S
• Molecular Weight: 326.81 g/mol
• Exact Mass: 326.06
• IUPAC Name: (Z)-1-(2-chloro-3,4-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
• SMILES: COc1ccc(/C=N\n2c(C)nnc2SC)c(Cl)c1OC
• InChI: InChI=1S/C13H15ClN4O2S/c1-8-16-17-13(21-4)18(8)15-7-9-5-6-10(19-2)12(20-3)11(9)14/h5-7H,1-4H3/b15-7-
• InChIKey: QOXFQGBYPVTXHQ-CHHVJCJISA-N
• XLogP: 2.86
• TPSA: 61.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.81
LogP ≤ 5	2.86
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-(2-chloro-3,4-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?

The IUPAC name of (Z)-1-(2-chloro-3,4-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine (CID 110521624) is (Z)-1-(2-chloro-3,4-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine.

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

The canonical SMILES for (Z)-1-(2-chloro-3,4-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is COc1ccc(/C=N\n2c(C)nnc2SC)c(Cl)c1OC.

What is the InChIKey of (Z)-1-(2-chloro-3,4-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine?

The InChIKey is QOXFQGBYPVTXHQ-CHHVJCJISA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-8-16-17-13(21-4)18(8)15-7-9-5-6-10(19-2)12(20-3)11(9)14/h5-7H,1-4H3/b15-7-.

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

(Z)-1-(2-chloro-3,4-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine has a molecular weight of 326.81 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-(2-chloro-3,4-dimethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 110521624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).