2-azido-3-chloro-1-fluoro-4-(propylsulfonylmethyl)benzene;1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine;2-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethynyl-trimethylsilane;iodide

C49H64ClF3IN12O4S2Si- — CID 161224131

About 2-azido-3-chloro-1-fluoro-4-(propylsulfonylmethyl)benzene;1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine;2-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethynyl-trimethylsilane;iodide

2-azido-3-chloro-1-fluoro-4-(propylsulfonylmethyl)benzene;1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine;2-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethynyl-trimethylsilane;iodide (PubChem CID 161224131) has the molecular formula C49H64ClF3IN12O4S2Si- and a molecular weight of 1196.70 g/mol. Its IUPAC name is 2-azido-3-chloro-1-fluoro-4-(propylsulfonylmethyl)benzene;1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine;2-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethynyl-trimethylsilane;iodide.

Molecular Properties

• Compound Name: 2-azido-3-chloro-1-fluoro-4-(propylsulfonylmethyl)benzene;1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine;2-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethynyl-trimethylsilane;iodide
• PubChem CID: 161224131
• Molecular Formula: C49H64ClF3IN12O4S2Si-
• Molecular Weight: 1196.70 g/mol
• Exact Mass: 1195.31
• IUPAC Name: 2-azido-3-chloro-1-fluoro-4-(propylsulfonylmethyl)benzene;1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine;2-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethynyl-trimethylsilane;iodide
• SMILES: CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncc(N4CCN(CC)CC4)c3)nn2)c1F.CCCS(=O)(=O)Cc1ccc(F)c(N=[N+]=[N-])c1Cl.CCN1CCN(c2cncc(C#C[Si](C)(C)C)c2)CC1.[I-]
• InChI: InChI=1S/C23H28F2N6O2S.C16H25N3Si.C10H11ClFN3O2S.HI/c1-3-11-34(32,33)16-17-5-6-20(24)23(22(17)25)31-15-21(27-28-31)18-12-19(14-26-13-18)30-9-7-29(4-2)8-10-30;1-5-18-7-9-19(10-8-18)16-12-15(13-17-14-16)6-11-20(2,3)4;1-2-5-18(16,17)6-7-3-4-8(12)10(9(7)11)14-15-13;/h5-6,12-15H,3-4,7-11,16H2,1-2H3;12-14H,5,7-10H2,1-4H3;3-4H,2,5-6H2,1H3;1H/p-1
• InChIKey: NDZKFMXNZCTVFJ-UHFFFAOYSA-M
• XLogP: 6.28
• TPSA: 186.49 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.70
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-azido-3-chloro-1-fluoro-4-(propylsulfonylmethyl)benzene;1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine;2-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethynyl-trimethylsilane;iodide?

The IUPAC name of 2-azido-3-chloro-1-fluoro-4-(propylsulfonylmethyl)benzene;1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine;2-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethynyl-trimethylsilane;iodide (CID 161224131) is 2-azido-3-chloro-1-fluoro-4-(propylsulfonylmethyl)benzene;1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine;2-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethynyl-trimethylsilane;iodide.

What is the SMILES notation for 2-azido-3-chloro-1-fluoro-4-(propylsulfonylmethyl)benzene;1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine;2-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethynyl-trimethylsilane;iodide?

The canonical SMILES for 2-azido-3-chloro-1-fluoro-4-(propylsulfonylmethyl)benzene;1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine;2-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethynyl-trimethylsilane;iodide is CCCS(=O)(=O)Cc1ccc(F)c(-n2cc(-c3cncc(N4CCN(CC)CC4)c3)nn2)c1F.CCCS(=O)(=O)Cc1ccc(F)c(N=[N+]=[N-])c1Cl.CCN1CCN(c2cncc(C#C[Si](C)(C)C)c2)CC1.[I-].

What is the InChIKey of 2-azido-3-chloro-1-fluoro-4-(propylsulfonylmethyl)benzene;1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine;2-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethynyl-trimethylsilane;iodide?

The InChIKey is NDZKFMXNZCTVFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28F2N6O2S.C16H25N3Si.C10H11ClFN3O2S.HI/c1-3-11-34(32,33)16-17-5-6-20(24)23(22(17)25)31-15-21(27-28-31)18-12-19(14-26-13-18)30-9-7-29(4-2)8-10-30;1-5-18-7-9-19(10-8-18)16-12-15(13-17-14-16)6-11-20(2,3)4;1-2-5-18(16,17)6-7-3-4-8(12)10(9(7)11)14-15-13;/h5-6,12-15H,3-4,7-11,16H2,1-2H3;12-14H,5,7-10H2,1-4H3;3-4H,2,5-6H2,1H3;1H/p-1.

What are the key properties of 2-azido-3-chloro-1-fluoro-4-(propylsulfonylmethyl)benzene;1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine;2-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethynyl-trimethylsilane;iodide?

2-azido-3-chloro-1-fluoro-4-(propylsulfonylmethyl)benzene;1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine;2-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethynyl-trimethylsilane;iodide has a molecular weight of 1196.70 g/mol, XLogP of 6.28, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-azido-3-chloro-1-fluoro-4-(propylsulfonylmethyl)benzene;1-[5-[1-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]triazol-4-yl]-3-pyridinyl]-4-ethylpiperazine;2-[5-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethynyl-trimethylsilane;iodide is sourced from PubChem (CID 161224131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).