2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;bis(carbon dioxide);2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclohexyl]acetate
C108H144BBr2F12N15O12Si4+2 — CID 159417769
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;bis(carbon dioxide);2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclohexyl]acetate
SMILESCCC1CCC(c2ccc(-c3ccc(-c4nc(C(F)(F)F)[n+](COCC[Si](C)(C)C)[nH]4)cc3)cn2)CC1.CCC1CCC(c2ccc(-c3ccc(-c4nc(C(F)(F)F)nn4COCC[Si](C)(C)C)cc3)cn2)CC1.COC(=O)CC1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.C[Si](C)(C)CCOC[n+]1[nH]c(-c2ccc(Br)cc2)nc1C(F)(F)F.C[Si](C)(C)CCOCn1nc(C(F)(F)F)nc1-c1ccc(Br)cc1.O=C=O.O=C=O
InChIInChI=1S/2C28H37F3N4OSi.C20H30BNO4.2C15H19BrF3N3OSi.2CO2/c1-5-20-6-8-22(9-7-20)25-15-14-24(18-32-25)21-10-12-23(13-11-21)26-33-27(28(29,30)31)34-35(26)19-36-16-17-37(2,3)4;1-5-20-6-8-22(9-7-20)25-15-14-24(18-32-25)21-10-12-23(13-11-21)26-33-27(28(29,30)31)35(34-26)19-36-16-17-37(2,3)4;1-19(2)20(3,4)26-21(25-19)16-10-11-17(22-13-16)15-8-6-14(7-9-15)12-18(23)24-5;1-24(2,3)9-8-23-10-22-13(11-4-6-12(16)7-5-11)20-14(21-22)15(17,18)19;1-24(2,3)9-8-23-10-22-14(15(17,18)19)20-13(21-22)11-4-6-12(16)7-5-11;2*2-1-3/h2*10-15,18,20,22H,5-9,16-17,19H2,1-4H3;10-11,13-15H,6-9,12H2,1-5H3;2*4-7H,8-10H2,1-3H3;;/p+2
InChIKeySQIZBJQVCMJKMZ-UHFFFAOYSA-P
MW2355.37 g/mol
LogP27.01
Rot. Bonds34
About 2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;bis(carbon dioxide);2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclohexyl]acetate
2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;bis(carbon dioxide);2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclohexyl]acetate (PubChem CID 159417769) has the molecular formula C108H144BBr2F12N15O12Si4+2 and a molecular weight of 2355.37 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;bis(carbon dioxide);2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclohexyl]acetate.
Molecular Properties
| Compound Name | 2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;bis(carbon dioxide);2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclohexyl]acetate |
|---|---|
| PubChem CID | 159417769 |
| Molecular Formula | C108H144BBr2F12N15O12Si4+2 |
| Molecular Weight | 2355.37 g/mol |
| Exact Mass | 2351.85 |
| IUPAC Name | 2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;bis(carbon dioxide);2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclohexyl]acetate |
| SMILES | CCC1CCC(c2ccc(-c3ccc(-c4nc(C(F)(F)F)[n+](COCC[Si](C)(C)C)[nH]4)cc3)cn2)CC1.CCC1CCC(c2ccc(-c3ccc(-c4nc(C(F)(F)F)nn4COCC[Si](C)(C)C)cc3)cn2)CC1.COC(=O)CC1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.C[Si](C)(C)CCOC[n+]1[nH]c(-c2ccc(Br)cc2)nc1C(F)(F)F.C[Si](C)(C)CCOCn1nc(C(F)(F)F)nc1-c1ccc(Br)cc1.O=C=O.O=C=O |
| InChI | InChI=1S/2C28H37F3N4OSi.C20H30BNO4.2C15H19BrF3N3OSi.2CO2/c1-5-20-6-8-22(9-7-20)25-15-14-24(18-32-25)21-10-12-23(13-11-21)26-33-27(28(29,30)31)34-35(26)19-36-16-17-37(2,3)4;1-5-20-6-8-22(9-7-20)25-15-14-24(18-32-25)21-10-12-23(13-11-21)26-33-27(28(29,30)31)35(34-26)19-36-16-17-37(2,3)4;1-19(2)20(3,4)26-21(25-19)16-10-11-17(22-13-16)15-8-6-14(7-9-15)12-18(23)24-5;1-24(2,3)9-8-23-10-22-13(11-4-6-12(16)7-5-11)20-14(21-22)15(17,18)19;1-24(2,3)9-8-23-10-22-14(15(17,18)19)20-13(21-22)11-4-6-12(16)7-5-11;2*2-1-3/h2*10-15,18,20,22H,5-9,16-17,19H2,1-4H3;10-11,13-15H,6-9,12H2,1-5H3;2*4-7H,8-10H2,1-3H3;;/p+2 |
| InChIKey | SQIZBJQVCMJKMZ-UHFFFAOYSA-P |
| XLogP | 27.01 |
| TPSA | 315.17 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 154 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2355.37 |
| LogP ≤ 5 | 27.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 23 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;bis(carbon dioxide);2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclohexyl]acetate?
The IUPAC name of 2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;bis(carbon dioxide);2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclohexyl]acetate (CID 159417769) is 2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;bis(carbon dioxide);2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclohexyl]acetate.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;bis(carbon dioxide);2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclohexyl]acetate?
The canonical SMILES for 2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;bis(carbon dioxide);2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclohexyl]acetate is CCC1CCC(c2ccc(-c3ccc(-c4nc(C(F)(F)F)[n+](COCC[Si](C)(C)C)[nH]4)cc3)cn2)CC1.CCC1CCC(c2ccc(-c3ccc(-c4nc(C(F)(F)F)nn4COCC[Si](C)(C)C)cc3)cn2)CC1.COC(=O)CC1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.C[Si](C)(C)CCOC[n+]1[nH]c(-c2ccc(Br)cc2)nc1C(F)(F)F.C[Si](C)(C)CCOCn1nc(C(F)(F)F)nc1-c1ccc(Br)cc1.O=C=O.O=C=O.
What is the InChIKey of 2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;bis(carbon dioxide);2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclohexyl]acetate?
The InChIKey is SQIZBJQVCMJKMZ-UHFFFAOYSA-P. The full InChI is InChI=1S/2C28H37F3N4OSi.C20H30BNO4.2C15H19BrF3N3OSi.2CO2/c1-5-20-6-8-22(9-7-20)25-15-14-24(18-32-25)21-10-12-23(13-11-21)26-33-27(28(29,30)31)34-35(26)19-36-16-17-37(2,3)4;1-5-20-6-8-22(9-7-20)25-15-14-24(18-32-25)21-10-12-23(13-11-21)26-33-27(28(29,30)31)35(34-26)19-36-16-17-37(2,3)4;1-19(2)20(3,4)26-21(25-19)16-10-11-17(22-13-16)15-8-6-14(7-9-15)12-18(23)24-5;1-24(2,3)9-8-23-10-22-13(11-4-6-12(16)7-5-11)20-14(21-22)15(17,18)19;1-24(2,3)9-8-23-10-22-14(15(17,18)19)20-13(21-22)11-4-6-12(16)7-5-11;2*2-1-3/h2*10-15,18,20,22H,5-9,16-17,19H2,1-4H3;10-11,13-15H,6-9,12H2,1-5H3;2*4-7H,8-10H2,1-3H3;;/p+2.
What are the key properties of 2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;bis(carbon dioxide);2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclohexyl]acetate?
2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;bis(carbon dioxide);2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclohexyl]acetate has a molecular weight of 2355.37 g/mol, XLogP of 27.01, 34 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-(4-bromophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;bis(carbon dioxide);2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1H-1,2,4-triazol-2-ium-2-yl]methoxy]ethyl-trimethylsilane;2-[[5-[4-[6-(4-ethylcyclohexyl)-3-pyridinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclohexyl]acetate is sourced from PubChem (CID 159417769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 159417769 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.