tert-butyl-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-dimethylsilane

C23H26Cl2N4OSi — CID 91747113

IUPACtert-butyl-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C23H26Cl2N4OSi/c1-23(2,3)31(4,5)30-14-21-28-27-20-13-26-22(16-8-6-7-9-18(16)25)17-12-15(24)10-11-19(17)29(20)21/h6-12H,13-14H2,1-5H3
InChIKeyZHMFTHCSEWZWTO-UHFFFAOYSA-N
MW473.48 g/mol
LogP6.45
Rot. Bonds4

About tert-butyl-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-dimethylsilane

tert-butyl-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-dimethylsilane (PubChem CID 91747113) has the molecular formula C23H26Cl2N4OSi and a molecular weight of 473.48 g/mol. Its IUPAC name is tert-butyl-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-dimethylsilane
PubChem CID91747113
Molecular FormulaC23H26Cl2N4OSi
Molecular Weight473.48 g/mol
Exact Mass472.13
IUPAC Nametert-butyl-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C23H26Cl2N4OSi/c1-23(2,3)31(4,5)30-14-21-28-27-20-13-26-22(16-8-6-7-9-18(16)25)17-12-15(24)10-11-19(17)29(20)21/h6-12H,13-14H2,1-5H3
InChIKeyZHMFTHCSEWZWTO-UHFFFAOYSA-N
XLogP6.45
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-dimethylsilane (CID 91747113) is tert-butyl-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of tert-butyl-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-dimethylsilane?
The InChIKey is ZHMFTHCSEWZWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4OSi/c1-23(2,3)31(4,5)30-14-21-28-27-20-13-26-22(16-8-6-7-9-18(16)25)17-12-15(24)10-11-19(17)29(20)21/h6-12H,13-14H2,1-5H3.
What are the key properties of tert-butyl-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-dimethylsilane?
tert-butyl-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-dimethylsilane has a molecular weight of 473.48 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 91747113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).