tert-butyl-dimethyl-[2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethoxy]silane

C28H33F3N4O3SSi — CID 90042790

IUPACtert-butyl-dimethyl-[2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethoxy]silane
SMILESCc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1cccc(OCCO[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C28H33F3N4O3SSi/c1-19-32-25(26-33-24(18-39-26)21-10-12-22(13-11-21)38-28(29,30)31)34-35(19)17-20-8-7-9-23(16-20)36-14-15-37-40(5,6)27(2,3)4/h7-13,16,18H,14-15,17H2,1-6H3
InChIKeyDQNSSRCWLPKNGA-UHFFFAOYSA-N
MW590.74 g/mol
LogP7.72
Rot. Bonds10

About tert-butyl-dimethyl-[2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethoxy]silane

tert-butyl-dimethyl-[2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethoxy]silane (PubChem CID 90042790) has the molecular formula C28H33F3N4O3SSi and a molecular weight of 590.74 g/mol. Its IUPAC name is tert-butyl-dimethyl-[2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethoxy]silane
PubChem CID90042790
Molecular FormulaC28H33F3N4O3SSi
Molecular Weight590.74 g/mol
Exact Mass590.20
IUPAC Nametert-butyl-dimethyl-[2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethoxy]silane
SMILESCc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1cccc(OCCO[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C28H33F3N4O3SSi/c1-19-32-25(26-33-24(18-39-26)21-10-12-22(13-11-21)38-28(29,30)31)34-35(19)17-20-8-7-9-23(16-20)36-14-15-37-40(5,6)27(2,3)4/h7-13,16,18H,14-15,17H2,1-6H3
InChIKeyDQNSSRCWLPKNGA-UHFFFAOYSA-N
XLogP7.72
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.74
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethoxy]silane (CID 90042790) is tert-butyl-dimethyl-[2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethoxy]silane is Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1cccc(OCCO[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of tert-butyl-dimethyl-[2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethoxy]silane?
The InChIKey is DQNSSRCWLPKNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O3SSi/c1-19-32-25(26-33-24(18-39-26)21-10-12-22(13-11-21)38-28(29,30)31)34-35(19)17-20-8-7-9-23(16-20)36-14-15-37-40(5,6)27(2,3)4/h7-13,16,18H,14-15,17H2,1-6H3.
What are the key properties of tert-butyl-dimethyl-[2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethoxy]silane?
tert-butyl-dimethyl-[2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethoxy]silane has a molecular weight of 590.74 g/mol, XLogP of 7.72, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethoxy]silane is sourced from PubChem (CID 90042790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).