1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylimidazole;4-[(4-tert-butylphenyl)methyl]-4-oxidomorpholin-4-ium;4-[(4-tert-butylphenyl)methyl]pyridine;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-piperazin-1-ylmethanone;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-2H-tetrazole;5-(4-tert-butylphenyl)-2H-tetrazole;1-(4-tert-butylphenyl)-1,2,4-triazole
C166H222N26O6 — CID 158152666
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylimidazole;4-[(4-tert-butylphenyl)methyl]-4-oxidomorpholin-4-ium;4-[(4-tert-butylphenyl)methyl]pyridine;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-piperazin-1-ylmethanone;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-2H-tetrazole;5-(4-tert-butylphenyl)-2H-tetrazole;1-(4-tert-butylphenyl)-1,2,4-triazole
SMILESCC(C)(C)c1ccc(-c2nn[nH]n2)cc1.CC(C)(C)c1ccc(-n2cncn2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCC2)cc1.CC(C)(C)c1ccc(C(=O)N2CCNCC2)cc1.CC(C)(C)c1ccc(C(=O)N2CCOCC2)cc1.CC(C)(C)c1ccc(C[N+]2([O-])CCOCC2)cc1.CC(C)(C)c1ccc(Cc2ccncc2)cc1.CC(C)(C)c1ccc(Cn2cncn2)cc1.CC(C)(C)c1cccc(-c2nn[nH]n2)c1.Cc1cn(-c2ccc(C(C)(C)C)cc2)cn1.Cc1nccn1-c1ccc(C(C)(C)C)cc1.Cc1nccn1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H19N.C15H22N2O.C15H20N2.C15H23NO2.C15H21NO2.C15H21NO.2C14H18N2.C13H17N3.C12H15N3.2C11H14N4/c1-16(2,3)15-6-4-13(5-7-15)12-14-8-10-17-11-9-14;1-15(2,3)13-6-4-12(5-7-13)14(18)17-10-8-16-9-11-17;1-12-16-9-10-17(12)11-13-5-7-14(8-6-13)15(2,3)4;1-15(2,3)14-6-4-13(5-7-14)12-16(17)8-10-18-11-9-16;1-15(2,3)13-6-4-12(5-7-13)14(17)16-8-10-18-11-9-16;1-15(2,3)13-8-6-12(7-9-13)14(17)16-10-4-5-11-16;1-11-9-16(10-15-11)13-7-5-12(6-8-13)14(2,3)4;1-11-15-9-10-16(11)13-7-5-12(6-8-13)14(2,3)4;1-13(2,3)12-6-4-11(5-7-12)8-16-10-14-9-15-16;1-12(2,3)10-4-6-11(7-5-10)15-9-13-8-14-15;1-11(2,3)9-6-4-8(5-7-9)10-12-14-15-13-10;1-11(2,3)9-6-4-5-8(7-9)10-12-14-15-13-10/h4-11H,12H2,1-3H3;4-7,16H,8-11H2,1-3H3;5-10H,11H2,1-4H3;4-7H,8-12H2,1-3H3;4-7H,8-11H2,1-3H3;6-9H,4-5,10-11H2,1-3H3;2*5-10H,1-4H3;4-7,9-10H,8H2,1-3H3;4-9H,1-3H3;2*4-7H,1-3H3,(H,12,13,14,15)
InChIKeyFVHPHHKBFDDDBZ-UHFFFAOYSA-N
MW2677.78 g/mol
LogP34.52
Rot. Bonds16
About 1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylimidazole;4-[(4-tert-butylphenyl)methyl]-4-oxidomorpholin-4-ium;4-[(4-tert-butylphenyl)methyl]pyridine;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-piperazin-1-ylmethanone;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-2H-tetrazole;5-(4-tert-butylphenyl)-2H-tetrazole;1-(4-tert-butylphenyl)-1,2,4-triazole
1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylimidazole;4-[(4-tert-butylphenyl)methyl]-4-oxidomorpholin-4-ium;4-[(4-tert-butylphenyl)methyl]pyridine;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-piperazin-1-ylmethanone;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-2H-tetrazole;5-(4-tert-butylphenyl)-2H-tetrazole;1-(4-tert-butylphenyl)-1,2,4-triazole (PubChem CID 158152666) has the molecular formula C166H222N26O6 and a molecular weight of 2677.78 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylimidazole;4-[(4-tert-butylphenyl)methyl]-4-oxidomorpholin-4-ium;4-[(4-tert-butylphenyl)methyl]pyridine;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-piperazin-1-ylmethanone;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-2H-tetrazole;5-(4-tert-butylphenyl)-2H-tetrazole;1-(4-tert-butylphenyl)-1,2,4-triazole.
Molecular Properties
| Compound Name | 1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylimidazole;4-[(4-tert-butylphenyl)methyl]-4-oxidomorpholin-4-ium;4-[(4-tert-butylphenyl)methyl]pyridine;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-piperazin-1-ylmethanone;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-2H-tetrazole;5-(4-tert-butylphenyl)-2H-tetrazole;1-(4-tert-butylphenyl)-1,2,4-triazole |
|---|---|
| PubChem CID | 158152666 |
| Molecular Formula | C166H222N26O6 |
| Molecular Weight | 2677.78 g/mol |
| Exact Mass | 2675.79 |
| IUPAC Name | 1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylimidazole;4-[(4-tert-butylphenyl)methyl]-4-oxidomorpholin-4-ium;4-[(4-tert-butylphenyl)methyl]pyridine;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-piperazin-1-ylmethanone;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-2H-tetrazole;5-(4-tert-butylphenyl)-2H-tetrazole;1-(4-tert-butylphenyl)-1,2,4-triazole |
| SMILES | CC(C)(C)c1ccc(-c2nn[nH]n2)cc1.CC(C)(C)c1ccc(-n2cncn2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCC2)cc1.CC(C)(C)c1ccc(C(=O)N2CCNCC2)cc1.CC(C)(C)c1ccc(C(=O)N2CCOCC2)cc1.CC(C)(C)c1ccc(C[N+]2([O-])CCOCC2)cc1.CC(C)(C)c1ccc(Cc2ccncc2)cc1.CC(C)(C)c1ccc(Cn2cncn2)cc1.CC(C)(C)c1cccc(-c2nn[nH]n2)c1.Cc1cn(-c2ccc(C(C)(C)C)cc2)cn1.Cc1nccn1-c1ccc(C(C)(C)C)cc1.Cc1nccn1Cc1ccc(C(C)(C)C)cc1 |
| InChI | InChI=1S/C16H19N.C15H22N2O.C15H20N2.C15H23NO2.C15H21NO2.C15H21NO.2C14H18N2.C13H17N3.C12H15N3.2C11H14N4/c1-16(2,3)15-6-4-13(5-7-15)12-14-8-10-17-11-9-14;1-15(2,3)13-6-4-12(5-7-13)14(18)17-10-8-16-9-11-17;1-12-16-9-10-17(12)11-13-5-7-14(8-6-13)15(2,3)4;1-15(2,3)14-6-4-13(5-7-14)12-16(17)8-10-18-11-9-16;1-15(2,3)13-6-4-12(5-7-13)14(17)16-8-10-18-11-9-16;1-15(2,3)13-8-6-12(7-9-13)14(17)16-10-4-5-11-16;1-11-9-16(10-15-11)13-7-5-12(6-8-13)14(2,3)4;1-11-15-9-10-16(11)13-7-5-12(6-8-13)14(2,3)4;1-13(2,3)12-6-4-11(5-7-12)8-16-10-14-9-15-16;1-12(2,3)10-4-6-11(7-5-10)15-9-13-8-14-15;1-11(2,3)9-6-4-8(5-7-9)10-12-14-15-13-10;1-11(2,3)9-6-4-5-8(7-9)10-12-14-15-13-10/h4-11H,12H2,1-3H3;4-7,16H,8-11H2,1-3H3;5-10H,11H2,1-4H3;4-7H,8-12H2,1-3H3;4-7H,8-11H2,1-3H3;6-9H,4-5,10-11H2,1-3H3;2*5-10H,1-4H3;4-7,9-10H,8H2,1-3H3;4-9H,1-3H3;2*4-7H,1-3H3,(H,12,13,14,15) |
| InChIKey | FVHPHHKBFDDDBZ-UHFFFAOYSA-N |
| XLogP | 34.52 |
| TPSA | 351.17 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 198 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2677.78 |
| LogP ≤ 5 | 34.52 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylimidazole;4-[(4-tert-butylphenyl)methyl]-4-oxidomorpholin-4-ium;4-[(4-tert-butylphenyl)methyl]pyridine;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-piperazin-1-ylmethanone;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-2H-tetrazole;5-(4-tert-butylphenyl)-2H-tetrazole;1-(4-tert-butylphenyl)-1,2,4-triazole?
The IUPAC name of 1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylimidazole;4-[(4-tert-butylphenyl)methyl]-4-oxidomorpholin-4-ium;4-[(4-tert-butylphenyl)methyl]pyridine;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-piperazin-1-ylmethanone;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-2H-tetrazole;5-(4-tert-butylphenyl)-2H-tetrazole;1-(4-tert-butylphenyl)-1,2,4-triazole (CID 158152666) is 1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylimidazole;4-[(4-tert-butylphenyl)methyl]-4-oxidomorpholin-4-ium;4-[(4-tert-butylphenyl)methyl]pyridine;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-piperazin-1-ylmethanone;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-2H-tetrazole;5-(4-tert-butylphenyl)-2H-tetrazole;1-(4-tert-butylphenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylimidazole;4-[(4-tert-butylphenyl)methyl]-4-oxidomorpholin-4-ium;4-[(4-tert-butylphenyl)methyl]pyridine;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-piperazin-1-ylmethanone;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-2H-tetrazole;5-(4-tert-butylphenyl)-2H-tetrazole;1-(4-tert-butylphenyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylimidazole;4-[(4-tert-butylphenyl)methyl]-4-oxidomorpholin-4-ium;4-[(4-tert-butylphenyl)methyl]pyridine;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-piperazin-1-ylmethanone;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-2H-tetrazole;5-(4-tert-butylphenyl)-2H-tetrazole;1-(4-tert-butylphenyl)-1,2,4-triazole is CC(C)(C)c1ccc(-c2nn[nH]n2)cc1.CC(C)(C)c1ccc(-n2cncn2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCC2)cc1.CC(C)(C)c1ccc(C(=O)N2CCNCC2)cc1.CC(C)(C)c1ccc(C(=O)N2CCOCC2)cc1.CC(C)(C)c1ccc(C[N+]2([O-])CCOCC2)cc1.CC(C)(C)c1ccc(Cc2ccncc2)cc1.CC(C)(C)c1ccc(Cn2cncn2)cc1.CC(C)(C)c1cccc(-c2nn[nH]n2)c1.Cc1cn(-c2ccc(C(C)(C)C)cc2)cn1.Cc1nccn1-c1ccc(C(C)(C)C)cc1.Cc1nccn1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylimidazole;4-[(4-tert-butylphenyl)methyl]-4-oxidomorpholin-4-ium;4-[(4-tert-butylphenyl)methyl]pyridine;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-piperazin-1-ylmethanone;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-2H-tetrazole;5-(4-tert-butylphenyl)-2H-tetrazole;1-(4-tert-butylphenyl)-1,2,4-triazole?
The InChIKey is FVHPHHKBFDDDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N.C15H22N2O.C15H20N2.C15H23NO2.C15H21NO2.C15H21NO.2C14H18N2.C13H17N3.C12H15N3.2C11H14N4/c1-16(2,3)15-6-4-13(5-7-15)12-14-8-10-17-11-9-14;1-15(2,3)13-6-4-12(5-7-13)14(18)17-10-8-16-9-11-17;1-12-16-9-10-17(12)11-13-5-7-14(8-6-13)15(2,3)4;1-15(2,3)14-6-4-13(5-7-14)12-16(17)8-10-18-11-9-16;1-15(2,3)13-6-4-12(5-7-13)14(17)16-8-10-18-11-9-16;1-15(2,3)13-8-6-12(7-9-13)14(17)16-10-4-5-11-16;1-11-9-16(10-15-11)13-7-5-12(6-8-13)14(2,3)4;1-11-15-9-10-16(11)13-7-5-12(6-8-13)14(2,3)4;1-13(2,3)12-6-4-11(5-7-12)8-16-10-14-9-15-16;1-12(2,3)10-4-6-11(7-5-10)15-9-13-8-14-15;1-11(2,3)9-6-4-8(5-7-9)10-12-14-15-13-10;1-11(2,3)9-6-4-5-8(7-9)10-12-14-15-13-10/h4-11H,12H2,1-3H3;4-7,16H,8-11H2,1-3H3;5-10H,11H2,1-4H3;4-7H,8-12H2,1-3H3;4-7H,8-11H2,1-3H3;6-9H,4-5,10-11H2,1-3H3;2*5-10H,1-4H3;4-7,9-10H,8H2,1-3H3;4-9H,1-3H3;2*4-7H,1-3H3,(H,12,13,14,15).
What are the key properties of 1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylimidazole;4-[(4-tert-butylphenyl)methyl]-4-oxidomorpholin-4-ium;4-[(4-tert-butylphenyl)methyl]pyridine;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-piperazin-1-ylmethanone;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-2H-tetrazole;5-(4-tert-butylphenyl)-2H-tetrazole;1-(4-tert-butylphenyl)-1,2,4-triazole?
1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylimidazole;4-[(4-tert-butylphenyl)methyl]-4-oxidomorpholin-4-ium;4-[(4-tert-butylphenyl)methyl]pyridine;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-piperazin-1-ylmethanone;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-2H-tetrazole;5-(4-tert-butylphenyl)-2H-tetrazole;1-(4-tert-butylphenyl)-1,2,4-triazole has a molecular weight of 2677.78 g/mol, XLogP of 34.52, 16 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-methylimidazole;1-(4-tert-butylphenyl)-4-methylimidazole;1-[(4-tert-butylphenyl)methyl]-2-methylimidazole;4-[(4-tert-butylphenyl)methyl]-4-oxidomorpholin-4-ium;4-[(4-tert-butylphenyl)methyl]pyridine;1-[(4-tert-butylphenyl)methyl]-1,2,4-triazole;(4-tert-butylphenyl)-morpholin-4-ylmethanone;(4-tert-butylphenyl)-piperazin-1-ylmethanone;(4-tert-butylphenyl)-pyrrolidin-1-ylmethanone;5-(3-tert-butylphenyl)-2H-tetrazole;5-(4-tert-butylphenyl)-2H-tetrazole;1-(4-tert-butylphenyl)-1,2,4-triazole is sourced from PubChem (CID 158152666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158152666 — identifiers, structure, computed properties (public domain)
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