tert-butyl-dimethyl-[7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptoxy]silane

C26H38N4OSi — CID 58366193

IUPACtert-butyl-dimethyl-[7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptoxy]silane
SMILESCC(C)(C)[Si](C)(C)OC(CCCCCCc1ccccc1)c1nc(-c2ccccn2)n[nH]1
InChIInChI=1S/C26H38N4OSi/c1-26(2,3)32(4,5)31-23(19-12-7-6-9-15-21-16-10-8-11-17-21)25-28-24(29-30-25)22-18-13-14-20-27-22/h8,10-11,13-14,16-18,20,23H,6-7,9,12,15,19H2,1-5H3,(H,28,29,30)
InChIKeyNDEYFTADKIIIBG-UHFFFAOYSA-N
MW450.70 g/mol
LogP7.12
Rot. Bonds11

About tert-butyl-dimethyl-[7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptoxy]silane

tert-butyl-dimethyl-[7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptoxy]silane (PubChem CID 58366193) has the molecular formula C26H38N4OSi and a molecular weight of 450.70 g/mol. Its IUPAC name is tert-butyl-dimethyl-[7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptoxy]silane
PubChem CID58366193
Molecular FormulaC26H38N4OSi
Molecular Weight450.70 g/mol
Exact Mass450.28
IUPAC Nametert-butyl-dimethyl-[7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptoxy]silane
SMILESCC(C)(C)[Si](C)(C)OC(CCCCCCc1ccccc1)c1nc(-c2ccccn2)n[nH]1
InChIInChI=1S/C26H38N4OSi/c1-26(2,3)32(4,5)31-23(19-12-7-6-9-15-21-16-10-8-11-17-21)25-28-24(29-30-25)22-18-13-14-20-27-22/h8,10-11,13-14,16-18,20,23H,6-7,9,12,15,19H2,1-5H3,(H,28,29,30)
InChIKeyNDEYFTADKIIIBG-UHFFFAOYSA-N
XLogP7.12
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptoxy]silane (CID 58366193) is tert-butyl-dimethyl-[7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptoxy]silane is CC(C)(C)[Si](C)(C)OC(CCCCCCc1ccccc1)c1nc(-c2ccccn2)n[nH]1.
What is the InChIKey of tert-butyl-dimethyl-[7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptoxy]silane?
The InChIKey is NDEYFTADKIIIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4OSi/c1-26(2,3)32(4,5)31-23(19-12-7-6-9-15-21-16-10-8-11-17-21)25-28-24(29-30-25)22-18-13-14-20-27-22/h8,10-11,13-14,16-18,20,23H,6-7,9,12,15,19H2,1-5H3,(H,28,29,30).
What are the key properties of tert-butyl-dimethyl-[7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptoxy]silane?
tert-butyl-dimethyl-[7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptoxy]silane has a molecular weight of 450.70 g/mol, XLogP of 7.12, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[7-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)heptoxy]silane is sourced from PubChem (CID 58366193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).