1-[tert-butyl(dimethyl)silyl]-3-(1-methyl-1,2,4-triazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one

C32H36N4O2SSi — CID 54022682

IUPAC1-[tert-butyl(dimethyl)silyl]-3-(1-methyl-1,2,4-triazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one
SMILESCn1cnc(C(=O)C2C(=O)N([Si](C)(C)C(C)(C)C)C2SC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C32H36N4O2SSi/c1-31(2,3)40(5,6)36-29(38)26(27(37)28-33-22-35(4)34-28)30(36)39-32(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-22,26,30H,1-6H3
InChIKeyKZZWSJAYQUJZKT-UHFFFAOYSA-N
MW568.82 g/mol
LogP6.51
Rot. Bonds8

About 1-[tert-butyl(dimethyl)silyl]-3-(1-methyl-1,2,4-triazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one

1-[tert-butyl(dimethyl)silyl]-3-(1-methyl-1,2,4-triazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one (PubChem CID 54022682) has the molecular formula C32H36N4O2SSi and a molecular weight of 568.82 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]-3-(1-methyl-1,2,4-triazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]-3-(1-methyl-1,2,4-triazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one
PubChem CID54022682
Molecular FormulaC32H36N4O2SSi
Molecular Weight568.82 g/mol
Exact Mass568.23
IUPAC Name1-[tert-butyl(dimethyl)silyl]-3-(1-methyl-1,2,4-triazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one
SMILESCn1cnc(C(=O)C2C(=O)N([Si](C)(C)C(C)(C)C)C2SC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C32H36N4O2SSi/c1-31(2,3)40(5,6)36-29(38)26(27(37)28-33-22-35(4)34-28)30(36)39-32(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-22,26,30H,1-6H3
InChIKeyKZZWSJAYQUJZKT-UHFFFAOYSA-N
XLogP6.51
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.82
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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(dimethyl)silyl]-3-(1-methyl-1,2,4-triazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]-3-(1-methyl-1,2,4-triazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one (CID 54022682) is 1-[tert-butyl(dimethyl)silyl]-3-(1-methyl-1,2,4-triazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]-3-(1-methyl-1,2,4-triazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one?
The canonical SMILES for 1-[tert-butyl(dimethyl)silyl]-3-(1-methyl-1,2,4-triazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one is Cn1cnc(C(=O)C2C(=O)N([Si](C)(C)C(C)(C)C)C2SC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]-3-(1-methyl-1,2,4-triazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one?
The InChIKey is KZZWSJAYQUJZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2SSi/c1-31(2,3)40(5,6)36-29(38)26(27(37)28-33-22-35(4)34-28)30(36)39-32(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-22,26,30H,1-6H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]-3-(1-methyl-1,2,4-triazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one?
1-[tert-butyl(dimethyl)silyl]-3-(1-methyl-1,2,4-triazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one has a molecular weight of 568.82 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]-3-(1-methyl-1,2,4-triazole-3-carbonyl)-4-tritylsulfanylazetidin-2-one is sourced from PubChem (CID 54022682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).