3,5-di(propan-2-yl)-1,2,4-oxadiazole;bis(2,4-di(propan-2-yl)-1,3-oxazole);bis(2,5-di(propan-2-yl)-1,3-oxazole);bis(3,5-di(propan-2-yl)-1,2-oxazole);1,4-di(propan-2-yl)piperazine;3,5-di(propan-2-yl)-1H-pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrole;3,5-di(propan-2-yl)-2H-pyrrole;2,4-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole
C159H271N21O7S3 — CID 161416891
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3,5-di(propan-2-yl)-1,2,4-oxadiazole;bis(2,4-di(propan-2-yl)-1,3-oxazole);bis(2,5-di(propan-2-yl)-1,3-oxazole);bis(3,5-di(propan-2-yl)-1,2-oxazole);1,4-di(propan-2-yl)piperazine;3,5-di(propan-2-yl)-1H-pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrole;3,5-di(propan-2-yl)-2H-pyrrole;2,4-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole
SMILESCC(C)C1=CC(C(C)C)=NC1.CC(C)C1=CCC(C(C)C)=N1.CC(C)N1CCN(C(C)C)CC1.CC(C)c1cc(C(C)C)[nH]n1.CC(C)c1cc(C(C)C)on1.CC(C)c1cc(C(C)C)on1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)s1.CC(C)c1cn(C(C)C)nn1.CC(C)c1cnc(C(C)C)o1.CC(C)c1cnc(C(C)C)o1.CC(C)c1cnc(C(C)C)s1.CC(C)c1coc(C(C)C)n1.CC(C)c1coc(C(C)C)n1.CC(C)c1csc(C(C)C)n1.CC(C)c1noc(C(C)C)n1
InChIInChI=1S/2C11H17N.C10H22N2.2C10H17N.C10H16S.C9H16N2.6C9H15NO.2C9H15NS.C8H15N3.C8H14N2O/c2*1-8(2)10-5-6-11(9(3)4)12-7-10;1-9(2)11-5-7-12(8-6-11)10(3)4;1-7(2)9-5-10(8(3)4)11-6-9;2*1-7(2)9-5-6-10(11-9)8(3)4;1-6(2)8-5-9(7(3)4)11-10-8;2*1-6(2)8-5-11-9(10-8)7(3)4;2*1-6(2)8-5-10-9(11-8)7(3)4;2*1-6(2)8-5-9(7(3)4)11-10-8;1-6(2)8-5-11-9(10-8)7(3)4;1-6(2)8-5-10-9(11-8)7(3)4;1-6(2)8-5-11(7(3)4)10-9-8;1-5(2)7-9-8(6(3)4)11-10-7/h2*5-9H,1-4H3;9-10H,5-8H2,1-4H3;2*5,7-8H,6H2,1-4H3;5-8H,1-4H3;5-7H,1-4H3,(H,10,11);9*5-7H,1-4H3;5-6H,1-4H3
InChIKeyVWEWDOIMYULIHO-UHFFFAOYSA-N
MW2685.26 g/mol
LogP49.04
Rot. Bonds34
About 3,5-di(propan-2-yl)-1,2,4-oxadiazole;bis(2,4-di(propan-2-yl)-1,3-oxazole);bis(2,5-di(propan-2-yl)-1,3-oxazole);bis(3,5-di(propan-2-yl)-1,2-oxazole);1,4-di(propan-2-yl)piperazine;3,5-di(propan-2-yl)-1H-pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrole;3,5-di(propan-2-yl)-2H-pyrrole;2,4-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole
3,5-di(propan-2-yl)-1,2,4-oxadiazole;bis(2,4-di(propan-2-yl)-1,3-oxazole);bis(2,5-di(propan-2-yl)-1,3-oxazole);bis(3,5-di(propan-2-yl)-1,2-oxazole);1,4-di(propan-2-yl)piperazine;3,5-di(propan-2-yl)-1H-pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrole;3,5-di(propan-2-yl)-2H-pyrrole;2,4-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole (PubChem CID 161416891) has the molecular formula C159H271N21O7S3 and a molecular weight of 2685.26 g/mol. Its IUPAC name is 3,5-di(propan-2-yl)-1,2,4-oxadiazole;bis(2,4-di(propan-2-yl)-1,3-oxazole);bis(2,5-di(propan-2-yl)-1,3-oxazole);bis(3,5-di(propan-2-yl)-1,2-oxazole);1,4-di(propan-2-yl)piperazine;3,5-di(propan-2-yl)-1H-pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrole;3,5-di(propan-2-yl)-2H-pyrrole;2,4-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole.
Molecular Properties
| Compound Name | 3,5-di(propan-2-yl)-1,2,4-oxadiazole;bis(2,4-di(propan-2-yl)-1,3-oxazole);bis(2,5-di(propan-2-yl)-1,3-oxazole);bis(3,5-di(propan-2-yl)-1,2-oxazole);1,4-di(propan-2-yl)piperazine;3,5-di(propan-2-yl)-1H-pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrole;3,5-di(propan-2-yl)-2H-pyrrole;2,4-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole |
|---|---|
| PubChem CID | 161416891 |
| Molecular Formula | C159H271N21O7S3 |
| Molecular Weight | 2685.26 g/mol |
| Exact Mass | 2683.07 |
| IUPAC Name | 3,5-di(propan-2-yl)-1,2,4-oxadiazole;bis(2,4-di(propan-2-yl)-1,3-oxazole);bis(2,5-di(propan-2-yl)-1,3-oxazole);bis(3,5-di(propan-2-yl)-1,2-oxazole);1,4-di(propan-2-yl)piperazine;3,5-di(propan-2-yl)-1H-pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrole;3,5-di(propan-2-yl)-2H-pyrrole;2,4-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole |
| SMILES | CC(C)C1=CC(C(C)C)=NC1.CC(C)C1=CCC(C(C)C)=N1.CC(C)N1CCN(C(C)C)CC1.CC(C)c1cc(C(C)C)[nH]n1.CC(C)c1cc(C(C)C)on1.CC(C)c1cc(C(C)C)on1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)s1.CC(C)c1cn(C(C)C)nn1.CC(C)c1cnc(C(C)C)o1.CC(C)c1cnc(C(C)C)o1.CC(C)c1cnc(C(C)C)s1.CC(C)c1coc(C(C)C)n1.CC(C)c1coc(C(C)C)n1.CC(C)c1csc(C(C)C)n1.CC(C)c1noc(C(C)C)n1 |
| InChI | InChI=1S/2C11H17N.C10H22N2.2C10H17N.C10H16S.C9H16N2.6C9H15NO.2C9H15NS.C8H15N3.C8H14N2O/c2*1-8(2)10-5-6-11(9(3)4)12-7-10;1-9(2)11-5-7-12(8-6-11)10(3)4;1-7(2)9-5-10(8(3)4)11-6-9;2*1-7(2)9-5-6-10(11-9)8(3)4;1-6(2)8-5-9(7(3)4)11-10-8;2*1-6(2)8-5-11-9(10-8)7(3)4;2*1-6(2)8-5-10-9(11-8)7(3)4;2*1-6(2)8-5-9(7(3)4)11-10-8;1-6(2)8-5-11-9(10-8)7(3)4;1-6(2)8-5-10-9(11-8)7(3)4;1-6(2)8-5-11(7(3)4)10-9-8;1-5(2)7-9-8(6(3)4)11-10-7/h2*5-9H,1-4H3;9-10H,5-8H2,1-4H3;2*5,7-8H,6H2,1-4H3;5-8H,1-4H3;5-7H,1-4H3,(H,10,11);9*5-7H,1-4H3;5-6H,1-4H3 |
| InChIKey | VWEWDOIMYULIHO-UHFFFAOYSA-N |
| XLogP | 49.04 |
| TPSA | 337.25 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 190 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2685.26 |
| LogP ≤ 5 | 49.04 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 30 |
Frequently Asked Questions
What is the IUPAC name of 3,5-di(propan-2-yl)-1,2,4-oxadiazole;bis(2,4-di(propan-2-yl)-1,3-oxazole);bis(2,5-di(propan-2-yl)-1,3-oxazole);bis(3,5-di(propan-2-yl)-1,2-oxazole);1,4-di(propan-2-yl)piperazine;3,5-di(propan-2-yl)-1H-pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrole;3,5-di(propan-2-yl)-2H-pyrrole;2,4-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole?
The IUPAC name of 3,5-di(propan-2-yl)-1,2,4-oxadiazole;bis(2,4-di(propan-2-yl)-1,3-oxazole);bis(2,5-di(propan-2-yl)-1,3-oxazole);bis(3,5-di(propan-2-yl)-1,2-oxazole);1,4-di(propan-2-yl)piperazine;3,5-di(propan-2-yl)-1H-pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrole;3,5-di(propan-2-yl)-2H-pyrrole;2,4-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole (CID 161416891) is 3,5-di(propan-2-yl)-1,2,4-oxadiazole;bis(2,4-di(propan-2-yl)-1,3-oxazole);bis(2,5-di(propan-2-yl)-1,3-oxazole);bis(3,5-di(propan-2-yl)-1,2-oxazole);1,4-di(propan-2-yl)piperazine;3,5-di(propan-2-yl)-1H-pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrole;3,5-di(propan-2-yl)-2H-pyrrole;2,4-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole.
What is the SMILES notation for 3,5-di(propan-2-yl)-1,2,4-oxadiazole;bis(2,4-di(propan-2-yl)-1,3-oxazole);bis(2,5-di(propan-2-yl)-1,3-oxazole);bis(3,5-di(propan-2-yl)-1,2-oxazole);1,4-di(propan-2-yl)piperazine;3,5-di(propan-2-yl)-1H-pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrole;3,5-di(propan-2-yl)-2H-pyrrole;2,4-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole?
The canonical SMILES for 3,5-di(propan-2-yl)-1,2,4-oxadiazole;bis(2,4-di(propan-2-yl)-1,3-oxazole);bis(2,5-di(propan-2-yl)-1,3-oxazole);bis(3,5-di(propan-2-yl)-1,2-oxazole);1,4-di(propan-2-yl)piperazine;3,5-di(propan-2-yl)-1H-pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrole;3,5-di(propan-2-yl)-2H-pyrrole;2,4-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole is CC(C)C1=CC(C(C)C)=NC1.CC(C)C1=CCC(C(C)C)=N1.CC(C)N1CCN(C(C)C)CC1.CC(C)c1cc(C(C)C)[nH]n1.CC(C)c1cc(C(C)C)on1.CC(C)c1cc(C(C)C)on1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)nc1.CC(C)c1ccc(C(C)C)s1.CC(C)c1cn(C(C)C)nn1.CC(C)c1cnc(C(C)C)o1.CC(C)c1cnc(C(C)C)o1.CC(C)c1cnc(C(C)C)s1.CC(C)c1coc(C(C)C)n1.CC(C)c1coc(C(C)C)n1.CC(C)c1csc(C(C)C)n1.CC(C)c1noc(C(C)C)n1.
What is the InChIKey of 3,5-di(propan-2-yl)-1,2,4-oxadiazole;bis(2,4-di(propan-2-yl)-1,3-oxazole);bis(2,5-di(propan-2-yl)-1,3-oxazole);bis(3,5-di(propan-2-yl)-1,2-oxazole);1,4-di(propan-2-yl)piperazine;3,5-di(propan-2-yl)-1H-pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrole;3,5-di(propan-2-yl)-2H-pyrrole;2,4-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole?
The InChIKey is VWEWDOIMYULIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H17N.C10H22N2.2C10H17N.C10H16S.C9H16N2.6C9H15NO.2C9H15NS.C8H15N3.C8H14N2O/c2*1-8(2)10-5-6-11(9(3)4)12-7-10;1-9(2)11-5-7-12(8-6-11)10(3)4;1-7(2)9-5-10(8(3)4)11-6-9;2*1-7(2)9-5-6-10(11-9)8(3)4;1-6(2)8-5-9(7(3)4)11-10-8;2*1-6(2)8-5-11-9(10-8)7(3)4;2*1-6(2)8-5-10-9(11-8)7(3)4;2*1-6(2)8-5-9(7(3)4)11-10-8;1-6(2)8-5-11-9(10-8)7(3)4;1-6(2)8-5-10-9(11-8)7(3)4;1-6(2)8-5-11(7(3)4)10-9-8;1-5(2)7-9-8(6(3)4)11-10-7/h2*5-9H,1-4H3;9-10H,5-8H2,1-4H3;2*5,7-8H,6H2,1-4H3;5-8H,1-4H3;5-7H,1-4H3,(H,10,11);9*5-7H,1-4H3;5-6H,1-4H3.
What are the key properties of 3,5-di(propan-2-yl)-1,2,4-oxadiazole;bis(2,4-di(propan-2-yl)-1,3-oxazole);bis(2,5-di(propan-2-yl)-1,3-oxazole);bis(3,5-di(propan-2-yl)-1,2-oxazole);1,4-di(propan-2-yl)piperazine;3,5-di(propan-2-yl)-1H-pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrole;3,5-di(propan-2-yl)-2H-pyrrole;2,4-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole?
3,5-di(propan-2-yl)-1,2,4-oxadiazole;bis(2,4-di(propan-2-yl)-1,3-oxazole);bis(2,5-di(propan-2-yl)-1,3-oxazole);bis(3,5-di(propan-2-yl)-1,2-oxazole);1,4-di(propan-2-yl)piperazine;3,5-di(propan-2-yl)-1H-pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrole;3,5-di(propan-2-yl)-2H-pyrrole;2,4-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole has a molecular weight of 2685.26 g/mol, XLogP of 49.04, 34 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(propan-2-yl)-1,2,4-oxadiazole;bis(2,4-di(propan-2-yl)-1,3-oxazole);bis(2,5-di(propan-2-yl)-1,3-oxazole);bis(3,5-di(propan-2-yl)-1,2-oxazole);1,4-di(propan-2-yl)piperazine;3,5-di(propan-2-yl)-1H-pyrazole;bis(2,5-di(propan-2-yl)pyridine);2,5-di(propan-2-yl)-3H-pyrrole;3,5-di(propan-2-yl)-2H-pyrrole;2,4-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)-1,3-thiazole;2,5-di(propan-2-yl)thiophene;1,4-di(propan-2-yl)triazole is sourced from PubChem (CID 161416891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
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