methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C19H18ClN5O3S — CID 6375447

About methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 6375447) has the molecular formula C19H18ClN5O3S and a molecular weight of 431.91 g/mol. Its IUPAC name is methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
• PubChem CID: 6375447
• Molecular Formula: C19H18ClN5O3S
• Molecular Weight: 431.91 g/mol
• Exact Mass: 431.08
• IUPAC Name: methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
• SMILES: COC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C
• InChI: InChI=1S/C19H18ClN5O3S/c1-25-16(12-4-10-15(27-2)11-5-12)22-24-19(25)29-17(18(26)28-3)23-21-14-8-6-13(20)7-9-14/h4-11,21H,1-3H3/b23-17+
• InChIKey: RLHIZSJYBDWVEU-HAVVHWLPSA-N
• XLogP: 3.83
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.91
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The IUPAC name of methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 6375447) is methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

What is the SMILES notation for methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The canonical SMILES for methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C.

What is the InChIKey of methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The InChIKey is RLHIZSJYBDWVEU-HAVVHWLPSA-N. The full InChI is InChI=1S/C19H18ClN5O3S/c1-25-16(12-4-10-15(27-2)11-5-12)22-24-19(25)29-17(18(26)28-3)23-21-14-8-6-13(20)7-9-14/h4-11,21H,1-3H3/b23-17+.

What are the key properties of methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 431.91 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 6375447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).