7-methyl-4-[phenyl-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]methyl]-10-[[3-(trifluoromethoxy)phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C31H32F3N7O3SSi — CID 154588991

About 7-methyl-4-[phenyl-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]methyl]-10-[[3-(trifluoromethoxy)phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

7-methyl-4-[phenyl-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]methyl]-10-[[3-(trifluoromethoxy)phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 154588991) has the molecular formula C31H32F3N7O3SSi and a molecular weight of 667.79 g/mol. Its IUPAC name is 7-methyl-4-[phenyl-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]methyl]-10-[[3-(trifluoromethoxy)phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

• Compound Name: 7-methyl-4-[phenyl-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]methyl]-10-[[3-(trifluoromethoxy)phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• PubChem CID: 154588991
• Molecular Formula: C31H32F3N7O3SSi
• Molecular Weight: 667.79 g/mol
• Exact Mass: 667.20
• IUPAC Name: 7-methyl-4-[phenyl-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]methyl]-10-[[3-(trifluoromethoxy)phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
• SMILES: Cn1c2nc(C(c3ccccc3)c3cn(COCC[Si](C)(C)C)nn3)sc2c2cnn(Cc3cccc(OC(F)(F)F)c3)c(=O)c21
• InChI: InChI=1S/C31H32F3N7O3SSi/c1-39-26-23(16-35-41(30(26)42)17-20-9-8-12-22(15-20)44-31(32,33)34)27-28(39)36-29(45-27)25(21-10-6-5-7-11-21)24-18-40(38-37-24)19-43-13-14-46(2,3)4/h5-12,15-16,18,25H,13-14,17,19H2,1-4H3
• InChIKey: XLOAMEFUIRLLFM-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 101.88 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.79
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[phenyl-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]methyl]-10-[[3-(trifluoromethoxy)phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The IUPAC name of 7-methyl-4-[phenyl-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]methyl]-10-[[3-(trifluoromethoxy)phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 154588991) is 7-methyl-4-[phenyl-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]methyl]-10-[[3-(trifluoromethoxy)phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

What is the SMILES notation for 7-methyl-4-[phenyl-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]methyl]-10-[[3-(trifluoromethoxy)phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The canonical SMILES for 7-methyl-4-[phenyl-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]methyl]-10-[[3-(trifluoromethoxy)phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cn1c2nc(C(c3ccccc3)c3cn(COCC[Si](C)(C)C)nn3)sc2c2cnn(Cc3cccc(OC(F)(F)F)c3)c(=O)c21.

What is the InChIKey of 7-methyl-4-[phenyl-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]methyl]-10-[[3-(trifluoromethoxy)phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

The InChIKey is XLOAMEFUIRLLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O3SSi/c1-39-26-23(16-35-41(30(26)42)17-20-9-8-12-22(15-20)44-31(32,33)34)27-28(39)36-29(45-27)25(21-10-6-5-7-11-21)24-18-40(38-37-24)19-43-13-14-46(2,3)4/h5-12,15-16,18,25H,13-14,17,19H2,1-4H3.

What are the key properties of 7-methyl-4-[phenyl-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]methyl]-10-[[3-(trifluoromethoxy)phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?

7-methyl-4-[phenyl-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]methyl]-10-[[3-(trifluoromethoxy)phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 667.79 g/mol, XLogP of 6.38, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-4-[phenyl-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]methyl]-10-[[3-(trifluoromethoxy)phenyl]methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 154588991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).