methyl 2-[4-[[[[4-(2,5-difluorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]triazol-1-yl]acetate;hydroiodide

C19H26F2IN7O2 — CID 109451626

About methyl 2-[4-[[[[4-(2,5-difluorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]triazol-1-yl]acetate;hydroiodide

methyl 2-[4-[[[[4-(2,5-difluorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]triazol-1-yl]acetate;hydroiodide (PubChem CID 109451626) has the molecular formula C19H26F2IN7O2 and a molecular weight of 549.36 g/mol. Its IUPAC name is methyl 2-[4-[[[[4-(2,5-difluorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]triazol-1-yl]acetate;hydroiodide.

Molecular Properties

• Compound Name: methyl 2-[4-[[[[4-(2,5-difluorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]triazol-1-yl]acetate;hydroiodide
• PubChem CID: 109451626
• Molecular Formula: C19H26F2IN7O2
• Molecular Weight: 549.36 g/mol
• Exact Mass: 549.12
• IUPAC Name: methyl 2-[4-[[[[4-(2,5-difluorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]triazol-1-yl]acetate;hydroiodide
• SMILES: CCN/C(=N\Cc1cn(CC(=O)OC)nn1)N1CCN(c2cc(F)ccc2F)CC1.I
• InChI: InChI=1S/C19H25F2N7O2.HI/c1-3-22-19(23-11-15-12-28(25-24-15)13-18(29)30-2)27-8-6-26(7-9-27)17-10-14(20)4-5-16(17)21;/h4-5,10,12H,3,6-9,11,13H2,1-2H3,(H,22,23);1H
• InChIKey: ZCOGCESVAIXMKV-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 87.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.36
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[[4-(2,5-difluorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]triazol-1-yl]acetate;hydroiodide?

The IUPAC name of methyl 2-[4-[[[[4-(2,5-difluorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]triazol-1-yl]acetate;hydroiodide (CID 109451626) is methyl 2-[4-[[[[4-(2,5-difluorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]triazol-1-yl]acetate;hydroiodide.

What is the SMILES notation for methyl 2-[4-[[[[4-(2,5-difluorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]triazol-1-yl]acetate;hydroiodide?

The canonical SMILES for methyl 2-[4-[[[[4-(2,5-difluorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]triazol-1-yl]acetate;hydroiodide is CCN/C(=N\Cc1cn(CC(=O)OC)nn1)N1CCN(c2cc(F)ccc2F)CC1.I.

What is the InChIKey of methyl 2-[4-[[[[4-(2,5-difluorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]triazol-1-yl]acetate;hydroiodide?

The InChIKey is ZCOGCESVAIXMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N7O2.HI/c1-3-22-19(23-11-15-12-28(25-24-15)13-18(29)30-2)27-8-6-26(7-9-27)17-10-14(20)4-5-16(17)21;/h4-5,10,12H,3,6-9,11,13H2,1-2H3,(H,22,23);1H.

What are the key properties of methyl 2-[4-[[[[4-(2,5-difluorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]triazol-1-yl]acetate;hydroiodide?

methyl 2-[4-[[[[4-(2,5-difluorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]triazol-1-yl]acetate;hydroiodide has a molecular weight of 549.36 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[[[4-(2,5-difluorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]triazol-1-yl]acetate;hydroiodide is sourced from PubChem (CID 109451626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).