1,4-dimethyl-5-propan-2-ylimidazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1,4-dimethyl-5-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-thiazole;1,4-dimethyl-5-propan-2-yltriazole;3-ethyl-5-methyl-4-propan-2-yl-1,2-oxazole;5-ethyl-3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-methyl-4-propan-2-yl-1,2,4-triazole
C70H119N15O3S2 — CID 159640843
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1,4-dimethyl-5-propan-2-ylimidazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1,4-dimethyl-5-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-thiazole;1,4-dimethyl-5-propan-2-yltriazole;3-ethyl-5-methyl-4-propan-2-yl-1,2-oxazole;5-ethyl-3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-methyl-4-propan-2-yl-1,2,4-triazole
SMILESCCc1noc(C)c1C(C)C.CCc1onc(C)c1C(C)C.Cc1cnn(C)c1C(C)C.Cc1ncn(C)c1C(C)C.Cc1nncn1C(C)C.Cc1nnn(C)c1C(C)C.Cc1noc(C)c1C(C)C.Cc1nsc(C)c1C(C)C.Cc1nscc1C(C)C
InChIInChI=1S/2C9H15NO.2C8H14N2.C8H13NO.C8H13NS.C7H13N3.C7H11NS.C6H11N3/c1-5-8-9(6(2)3)7(4)11-10-8;1-5-8-9(6(2)3)7(4)10-11-8;1-6(2)8-7(3)9-5-10(8)4;1-6(2)8-7(3)5-9-10(8)4;2*1-5(2)8-6(3)9-10-7(8)4;1-5(2)7-6(3)8-9-10(7)4;1-5(2)7-4-9-8-6(7)3;1-5(2)9-4-7-8-6(9)3/h2*6H,5H2,1-4H3;2*5-6H,1-4H3;3*5H,1-4H3;2*4-5H,1-3H3
InChIKeyMQIKOXNXQLCZDS-UHFFFAOYSA-N
MW1282.96 g/mol
LogP19.33
Rot. Bonds11
About 1,4-dimethyl-5-propan-2-ylimidazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1,4-dimethyl-5-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-thiazole;1,4-dimethyl-5-propan-2-yltriazole;3-ethyl-5-methyl-4-propan-2-yl-1,2-oxazole;5-ethyl-3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-methyl-4-propan-2-yl-1,2,4-triazole
1,4-dimethyl-5-propan-2-ylimidazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1,4-dimethyl-5-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-thiazole;1,4-dimethyl-5-propan-2-yltriazole;3-ethyl-5-methyl-4-propan-2-yl-1,2-oxazole;5-ethyl-3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-methyl-4-propan-2-yl-1,2,4-triazole (PubChem CID 159640843) has the molecular formula C70H119N15O3S2 and a molecular weight of 1282.96 g/mol. Its IUPAC name is 1,4-dimethyl-5-propan-2-ylimidazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1,4-dimethyl-5-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-thiazole;1,4-dimethyl-5-propan-2-yltriazole;3-ethyl-5-methyl-4-propan-2-yl-1,2-oxazole;5-ethyl-3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-methyl-4-propan-2-yl-1,2,4-triazole.
Molecular Properties
| Compound Name | 1,4-dimethyl-5-propan-2-ylimidazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1,4-dimethyl-5-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-thiazole;1,4-dimethyl-5-propan-2-yltriazole;3-ethyl-5-methyl-4-propan-2-yl-1,2-oxazole;5-ethyl-3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-methyl-4-propan-2-yl-1,2,4-triazole |
|---|---|
| PubChem CID | 159640843 |
| Molecular Formula | C70H119N15O3S2 |
| Molecular Weight | 1282.96 g/mol |
| Exact Mass | 1281.91 |
| IUPAC Name | 1,4-dimethyl-5-propan-2-ylimidazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1,4-dimethyl-5-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-thiazole;1,4-dimethyl-5-propan-2-yltriazole;3-ethyl-5-methyl-4-propan-2-yl-1,2-oxazole;5-ethyl-3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-methyl-4-propan-2-yl-1,2,4-triazole |
| SMILES | CCc1noc(C)c1C(C)C.CCc1onc(C)c1C(C)C.Cc1cnn(C)c1C(C)C.Cc1ncn(C)c1C(C)C.Cc1nncn1C(C)C.Cc1nnn(C)c1C(C)C.Cc1noc(C)c1C(C)C.Cc1nsc(C)c1C(C)C.Cc1nscc1C(C)C |
| InChI | InChI=1S/2C9H15NO.2C8H14N2.C8H13NO.C8H13NS.C7H13N3.C7H11NS.C6H11N3/c1-5-8-9(6(2)3)7(4)11-10-8;1-5-8-9(6(2)3)7(4)10-11-8;1-6(2)8-7(3)9-5-10(8)4;1-6(2)8-7(3)5-9-10(8)4;2*1-5(2)8-6(3)9-10-7(8)4;1-5(2)7-6(3)8-9-10(7)4;1-5(2)7-4-9-8-6(7)3;1-5(2)9-4-7-8-6(9)3/h2*6H,5H2,1-4H3;2*5-6H,1-4H3;3*5H,1-4H3;2*4-5H,1-3H3 |
| InChIKey | MQIKOXNXQLCZDS-UHFFFAOYSA-N |
| XLogP | 19.33 |
| TPSA | 200.93 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 90 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1282.96 |
| LogP ≤ 5 | 19.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of 1,4-dimethyl-5-propan-2-ylimidazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1,4-dimethyl-5-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-thiazole;1,4-dimethyl-5-propan-2-yltriazole;3-ethyl-5-methyl-4-propan-2-yl-1,2-oxazole;5-ethyl-3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-methyl-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 1,4-dimethyl-5-propan-2-ylimidazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1,4-dimethyl-5-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-thiazole;1,4-dimethyl-5-propan-2-yltriazole;3-ethyl-5-methyl-4-propan-2-yl-1,2-oxazole;5-ethyl-3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-methyl-4-propan-2-yl-1,2,4-triazole (CID 159640843) is 1,4-dimethyl-5-propan-2-ylimidazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1,4-dimethyl-5-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-thiazole;1,4-dimethyl-5-propan-2-yltriazole;3-ethyl-5-methyl-4-propan-2-yl-1,2-oxazole;5-ethyl-3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-methyl-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 1,4-dimethyl-5-propan-2-ylimidazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1,4-dimethyl-5-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-thiazole;1,4-dimethyl-5-propan-2-yltriazole;3-ethyl-5-methyl-4-propan-2-yl-1,2-oxazole;5-ethyl-3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-methyl-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 1,4-dimethyl-5-propan-2-ylimidazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1,4-dimethyl-5-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-thiazole;1,4-dimethyl-5-propan-2-yltriazole;3-ethyl-5-methyl-4-propan-2-yl-1,2-oxazole;5-ethyl-3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-methyl-4-propan-2-yl-1,2,4-triazole is CCc1noc(C)c1C(C)C.CCc1onc(C)c1C(C)C.Cc1cnn(C)c1C(C)C.Cc1ncn(C)c1C(C)C.Cc1nncn1C(C)C.Cc1nnn(C)c1C(C)C.Cc1noc(C)c1C(C)C.Cc1nsc(C)c1C(C)C.Cc1nscc1C(C)C.
What is the InChIKey of 1,4-dimethyl-5-propan-2-ylimidazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1,4-dimethyl-5-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-thiazole;1,4-dimethyl-5-propan-2-yltriazole;3-ethyl-5-methyl-4-propan-2-yl-1,2-oxazole;5-ethyl-3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-methyl-4-propan-2-yl-1,2,4-triazole?
The InChIKey is MQIKOXNXQLCZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H15NO.2C8H14N2.C8H13NO.C8H13NS.C7H13N3.C7H11NS.C6H11N3/c1-5-8-9(6(2)3)7(4)11-10-8;1-5-8-9(6(2)3)7(4)10-11-8;1-6(2)8-7(3)9-5-10(8)4;1-6(2)8-7(3)5-9-10(8)4;2*1-5(2)8-6(3)9-10-7(8)4;1-5(2)7-6(3)8-9-10(7)4;1-5(2)7-4-9-8-6(7)3;1-5(2)9-4-7-8-6(9)3/h2*6H,5H2,1-4H3;2*5-6H,1-4H3;3*5H,1-4H3;2*4-5H,1-3H3.
What are the key properties of 1,4-dimethyl-5-propan-2-ylimidazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1,4-dimethyl-5-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-thiazole;1,4-dimethyl-5-propan-2-yltriazole;3-ethyl-5-methyl-4-propan-2-yl-1,2-oxazole;5-ethyl-3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-methyl-4-propan-2-yl-1,2,4-triazole?
1,4-dimethyl-5-propan-2-ylimidazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1,4-dimethyl-5-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-thiazole;1,4-dimethyl-5-propan-2-yltriazole;3-ethyl-5-methyl-4-propan-2-yl-1,2-oxazole;5-ethyl-3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-methyl-4-propan-2-yl-1,2,4-triazole has a molecular weight of 1282.96 g/mol, XLogP of 19.33, 11 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-propan-2-ylimidazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1,4-dimethyl-5-propan-2-ylpyrazole;3,5-dimethyl-4-propan-2-yl-1,2-thiazole;1,4-dimethyl-5-propan-2-yltriazole;3-ethyl-5-methyl-4-propan-2-yl-1,2-oxazole;5-ethyl-3-methyl-4-propan-2-yl-1,2-oxazole;3-methyl-4-propan-2-yl-1,2-thiazole;3-methyl-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 159640843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159640843 — identifiers, structure, computed properties (public domain)
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