tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[3-[3-[(3S)-3-phenylmethoxybutoxy]propyl]-1,2,4-triazol-1-yl]indazol-5-yl]oxysilane

C34H49N5O4Si — CID 165127450

About tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[3-[3-[(3S)-3-phenylmethoxybutoxy]propyl]-1,2,4-triazol-1-yl]indazol-5-yl]oxysilane

tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[3-[3-[(3S)-3-phenylmethoxybutoxy]propyl]-1,2,4-triazol-1-yl]indazol-5-yl]oxysilane (PubChem CID 165127450) has the molecular formula C34H49N5O4Si and a molecular weight of 619.88 g/mol. Its IUPAC name is tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[3-[3-[(3S)-3-phenylmethoxybutoxy]propyl]-1,2,4-triazol-1-yl]indazol-5-yl]oxysilane.

Molecular Properties

• Compound Name: tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[3-[3-[(3S)-3-phenylmethoxybutoxy]propyl]-1,2,4-triazol-1-yl]indazol-5-yl]oxysilane
• PubChem CID: 165127450
• Molecular Formula: C34H49N5O4Si
• Molecular Weight: 619.88 g/mol
• Exact Mass: 619.36
• IUPAC Name: tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[3-[3-[(3S)-3-phenylmethoxybutoxy]propyl]-1,2,4-triazol-1-yl]indazol-5-yl]oxysilane
• SMILES: C[C@@H](CCOCCCc1ncn(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)n1)OCc1ccccc1
• InChI: InChI=1S/C34H49N5O4Si/c1-26(42-24-27-13-8-7-9-14-27)19-22-40-20-12-15-31-35-25-38(36-31)33-29-23-28(43-44(5,6)34(2,3)4)17-18-30(29)39(37-33)32-16-10-11-21-41-32/h7-9,13-14,17-18,23,25-26,32H,10-12,15-16,19-22,24H2,1-6H3/t26-,32?/m0/s1
• InChIKey: VLYJHBMNCWIMEA-RNWYOQHESA-N
• XLogP: 7.64
• TPSA: 85.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.88
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[3-[3-[(3S)-3-phenylmethoxybutoxy]propyl]-1,2,4-triazol-1-yl]indazol-5-yl]oxysilane?

The IUPAC name of tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[3-[3-[(3S)-3-phenylmethoxybutoxy]propyl]-1,2,4-triazol-1-yl]indazol-5-yl]oxysilane (CID 165127450) is tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[3-[3-[(3S)-3-phenylmethoxybutoxy]propyl]-1,2,4-triazol-1-yl]indazol-5-yl]oxysilane.

What is the SMILES notation for tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[3-[3-[(3S)-3-phenylmethoxybutoxy]propyl]-1,2,4-triazol-1-yl]indazol-5-yl]oxysilane?

The canonical SMILES for tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[3-[3-[(3S)-3-phenylmethoxybutoxy]propyl]-1,2,4-triazol-1-yl]indazol-5-yl]oxysilane is C[C@@H](CCOCCCc1ncn(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)n1)OCc1ccccc1.

What is the InChIKey of tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[3-[3-[(3S)-3-phenylmethoxybutoxy]propyl]-1,2,4-triazol-1-yl]indazol-5-yl]oxysilane?

The InChIKey is VLYJHBMNCWIMEA-RNWYOQHESA-N. The full InChI is InChI=1S/C34H49N5O4Si/c1-26(42-24-27-13-8-7-9-14-27)19-22-40-20-12-15-31-35-25-38(36-31)33-29-23-28(43-44(5,6)34(2,3)4)17-18-30(29)39(37-33)32-16-10-11-21-41-32/h7-9,13-14,17-18,23,25-26,32H,10-12,15-16,19-22,24H2,1-6H3/t26-,32?/m0/s1.

What are the key properties of tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[3-[3-[(3S)-3-phenylmethoxybutoxy]propyl]-1,2,4-triazol-1-yl]indazol-5-yl]oxysilane?

tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[3-[3-[(3S)-3-phenylmethoxybutoxy]propyl]-1,2,4-triazol-1-yl]indazol-5-yl]oxysilane has a molecular weight of 619.88 g/mol, XLogP of 7.64, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-dimethyl-[1-(oxan-2-yl)-3-[3-[3-[(3S)-3-phenylmethoxybutoxy]propyl]-1,2,4-triazol-1-yl]indazol-5-yl]oxysilane is sourced from PubChem (CID 165127450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).