[diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane

C27H30N3OSi+ — CID 24998755

About [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane

[diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane (PubChem CID 24998755) has the molecular formula C27H30N3OSi+ and a molecular weight of 440.64 g/mol. Its IUPAC name is [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane.

Molecular Properties

• Compound Name: [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane
• PubChem CID: 24998755
• Molecular Formula: C27H30N3OSi+
• Molecular Weight: 440.64 g/mol
• Exact Mass: 440.22
• IUPAC Name: [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane
• SMILES: C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCc2nn(-c3ccccc3)c[n+]21
• InChI: InChI=1S/C27H30N3OSi/c1-32(2,3)31-27(22-13-7-4-8-14-22,23-15-9-5-10-16-23)25-19-20-26-28-30(21-29(25)26)24-17-11-6-12-18-24/h4-18,21,25H,19-20H2,1-3H3/q+1/t25-/m0/s1
• InChIKey: XXOHGCPQJPBIPR-VWLOTQADSA-N
• XLogP: 5.44
• TPSA: 30.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.64
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane?

The IUPAC name of [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane (CID 24998755) is [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane.

What is the SMILES notation for [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane?

The canonical SMILES for [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane is C[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCc2nn(-c3ccccc3)c[n+]21.

What is the InChIKey of [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane?

The InChIKey is XXOHGCPQJPBIPR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30N3OSi/c1-32(2,3)31-27(22-13-7-4-8-14-22,23-15-9-5-10-16-23)25-19-20-26-28-30(21-29(25)26)24-17-11-6-12-18-24/h4-18,21,25H,19-20H2,1-3H3/q+1/t25-/m0/s1.

What are the key properties of [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane?

[diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane has a molecular weight of 440.64 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [diphenyl-[(5S)-2-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]methoxy]-trimethylsilane is sourced from PubChem (CID 24998755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).