2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;3,5-ditert-butyl-1,2,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene
C120H210N14O4S5 — CID 158071290
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;3,5-ditert-butyl-1,2,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene
SMILESCC(C)(C)c1ccc(C(C)(C)C)s1.CC(C)(C)c1ccn(C(C)(C)C)n1.CC(C)(C)c1cnc(C(C)(C)C)o1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1cnn(C(C)(C)C)c1.CC(C)(C)c1coc(C(C)(C)C)n1.CC(C)(C)c1csc(C(C)(C)C)c1.CC(C)(C)c1csc(C(C)(C)C)n1.CC(C)(C)c1nnc(C(C)(C)C)o1.CC(C)(C)c1noc(C(C)(C)C)n1.CC(C)(C)c1nsc(C(C)(C)C)n1
InChIInChI=1S/2C12H20S.2C11H20N2.2C11H19NO.2C11H19NS.2C10H18N2O.C10H18N2S/c1-11(2,3)9-7-10(13-8-9)12(4,5)6;1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-10(2,3)9-7-12-13(8-9)11(4,5)6;1-10(2,3)9-7-8-13(12-9)11(4,5)6;1-10(2,3)8-7-13-9(12-8)11(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-10(2,3)8-7-13-9(12-8)11(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-9(2,3)7-11-12-8(13-7)10(4,5)6;2*1-9(2,3)7-11-8(13-12-7)10(4,5)6/h4*7-8H,1-6H3;4*7H,1-6H3;3*1-6H3
InChIKeyFLVTXOBQOMSGGN-UHFFFAOYSA-N
MW2073.43 g/mol
LogP37.04
Rot. Bonds
About 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;3,5-ditert-butyl-1,2,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene
2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;3,5-ditert-butyl-1,2,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene (PubChem CID 158071290) has the molecular formula C120H210N14O4S5 and a molecular weight of 2073.43 g/mol. Its IUPAC name is 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;3,5-ditert-butyl-1,2,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene.
Molecular Properties
| Compound Name | 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;3,5-ditert-butyl-1,2,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene |
|---|---|
| PubChem CID | 158071290 |
| Molecular Formula | C120H210N14O4S5 |
| Molecular Weight | 2073.43 g/mol |
| Exact Mass | 2071.53 |
| IUPAC Name | 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;3,5-ditert-butyl-1,2,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene |
| SMILES | CC(C)(C)c1ccc(C(C)(C)C)s1.CC(C)(C)c1ccn(C(C)(C)C)n1.CC(C)(C)c1cnc(C(C)(C)C)o1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1cnn(C(C)(C)C)c1.CC(C)(C)c1coc(C(C)(C)C)n1.CC(C)(C)c1csc(C(C)(C)C)c1.CC(C)(C)c1csc(C(C)(C)C)n1.CC(C)(C)c1nnc(C(C)(C)C)o1.CC(C)(C)c1noc(C(C)(C)C)n1.CC(C)(C)c1nsc(C(C)(C)C)n1 |
| InChI | InChI=1S/2C12H20S.2C11H20N2.2C11H19NO.2C11H19NS.2C10H18N2O.C10H18N2S/c1-11(2,3)9-7-10(13-8-9)12(4,5)6;1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-10(2,3)9-7-12-13(8-9)11(4,5)6;1-10(2,3)9-7-8-13(12-9)11(4,5)6;1-10(2,3)8-7-13-9(12-8)11(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-10(2,3)8-7-13-9(12-8)11(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-9(2,3)7-11-12-8(13-7)10(4,5)6;2*1-9(2,3)7-11-8(13-12-7)10(4,5)6/h4*7-8H,1-6H3;4*7H,1-6H3;3*1-6H3 |
| InChIKey | FLVTXOBQOMSGGN-UHFFFAOYSA-N |
| XLogP | 37.04 |
| TPSA | 217.10 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | |
| Heavy Atoms | 143 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2073.43 |
| LogP ≤ 5 | 37.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 23 |
Frequently Asked Questions
What is the IUPAC name of 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;3,5-ditert-butyl-1,2,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene?
The IUPAC name of 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;3,5-ditert-butyl-1,2,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene (CID 158071290) is 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;3,5-ditert-butyl-1,2,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene.
What is the SMILES notation for 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;3,5-ditert-butyl-1,2,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene?
The canonical SMILES for 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;3,5-ditert-butyl-1,2,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene is CC(C)(C)c1ccc(C(C)(C)C)s1.CC(C)(C)c1ccn(C(C)(C)C)n1.CC(C)(C)c1cnc(C(C)(C)C)o1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1cnn(C(C)(C)C)c1.CC(C)(C)c1coc(C(C)(C)C)n1.CC(C)(C)c1csc(C(C)(C)C)c1.CC(C)(C)c1csc(C(C)(C)C)n1.CC(C)(C)c1nnc(C(C)(C)C)o1.CC(C)(C)c1noc(C(C)(C)C)n1.CC(C)(C)c1nsc(C(C)(C)C)n1.
What is the InChIKey of 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;3,5-ditert-butyl-1,2,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene?
The InChIKey is FLVTXOBQOMSGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H20S.2C11H20N2.2C11H19NO.2C11H19NS.2C10H18N2O.C10H18N2S/c1-11(2,3)9-7-10(13-8-9)12(4,5)6;1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-10(2,3)9-7-12-13(8-9)11(4,5)6;1-10(2,3)9-7-8-13(12-9)11(4,5)6;1-10(2,3)8-7-13-9(12-8)11(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-10(2,3)8-7-13-9(12-8)11(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-9(2,3)7-11-12-8(13-7)10(4,5)6;2*1-9(2,3)7-11-8(13-12-7)10(4,5)6/h4*7-8H,1-6H3;4*7H,1-6H3;3*1-6H3.
What are the key properties of 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;3,5-ditert-butyl-1,2,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene?
2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;3,5-ditert-butyl-1,2,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene has a molecular weight of 2073.43 g/mol, XLogP of 37.04, 0 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;3,5-ditert-butyl-1,2,4-thiadiazole;2,4-ditert-butyl-1,3-thiazole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene is sourced from PubChem (CID 158071290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158071290 — identifiers, structure, computed properties (public domain)
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