1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyl-1,2,4-triazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one

C32H38N4O2SSi — CID 173397956

IUPAC1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyl-1,2,4-triazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one
SMILESCn1cnc(C(O)C2([SiH](C)C)C(=O)N(C(C)(C)C)C2SC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C32H38N4O2SSi/c1-30(2,3)36-28(38)32(40(5)6,26(37)27-33-22-35(4)34-27)29(36)39-31(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-22,26,29,37,40H,1-6H3
InChIKeyGNJPRAJWWDXUCW-UHFFFAOYSA-N
MW570.84 g/mol
LogP5.77
Rot. Bonds8

About 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyl-1,2,4-triazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one

1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyl-1,2,4-triazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one (PubChem CID 173397956) has the molecular formula C32H38N4O2SSi and a molecular weight of 570.84 g/mol. Its IUPAC name is 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyl-1,2,4-triazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyl-1,2,4-triazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one
PubChem CID173397956
Molecular FormulaC32H38N4O2SSi
Molecular Weight570.84 g/mol
Exact Mass570.25
IUPAC Name1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyl-1,2,4-triazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one
SMILESCn1cnc(C(O)C2([SiH](C)C)C(=O)N(C(C)(C)C)C2SC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C32H38N4O2SSi/c1-30(2,3)36-28(38)32(40(5)6,26(37)27-33-22-35(4)34-27)29(36)39-31(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-22,26,29,37,40H,1-6H3
InChIKeyGNJPRAJWWDXUCW-UHFFFAOYSA-N
XLogP5.77
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.84
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyl-1,2,4-triazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one?
The IUPAC name of 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyl-1,2,4-triazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one (CID 173397956) is 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyl-1,2,4-triazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one.
What is the SMILES notation for 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyl-1,2,4-triazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one?
The canonical SMILES for 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyl-1,2,4-triazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one is Cn1cnc(C(O)C2([SiH](C)C)C(=O)N(C(C)(C)C)C2SC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyl-1,2,4-triazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one?
The InChIKey is GNJPRAJWWDXUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O2SSi/c1-30(2,3)36-28(38)32(40(5)6,26(37)27-33-22-35(4)34-27)29(36)39-31(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-22,26,29,37,40H,1-6H3.
What are the key properties of 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyl-1,2,4-triazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one?
1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyl-1,2,4-triazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one has a molecular weight of 570.84 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-dimethylsilyl-3-[hydroxy-(1-methyl-1,2,4-triazol-3-yl)methyl]-4-tritylsulfanylazetidin-2-one is sourced from PubChem (CID 173397956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).