Cumene;ethane;3-propan-2-yl-1,2,4-oxadiazole;3-propan-2-yl-1,2,5-oxadiazole;4-propan-2-yloxadiazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,5-triazine
C102H186N20O5 — CID 158635242
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACcumene;ethane;3-propan-2-yl-1,2,4-oxadiazole;3-propan-2-yl-1,2,5-oxadiazole;4-propan-2-yloxadiazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,5-triazine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1ccccc1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1ccnnc1.CC(C)c1ccon1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1cnoc1.CC(C)c1cnon1.CC(C)c1conn1.CC(C)c1ncncn1.CC(C)c1ncon1
InChIInChI=1S/C9H12.C8H11N.4C7H10N2.C6H9N3.2C6H9NO.3C5H8N2O.12C2H6/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-3-4-8-9-5-7;1-5(2)6-8-3-7-4-9-6;1-5(2)6-3-7-8-4-6;1-5(2)6-3-4-8-7-6;1-4(2)5-6-3-8-7-5;1-4(2)5-3-8-7-6-5;1-4(2)5-3-6-8-7-5;12*1-2/h3-8H,1-2H3;3-7H,1-2H3;4*3-6H,1-2H3;3-5H,1-2H3;2*3-5H,1-2H3;3*3-4H,1-2H3;12*1-2H3
InChIKeyHZRPWKOXJGUCFT-UHFFFAOYSA-N
MW1772.74 g/mol
LogP31.90
Rot. Bonds12
About Cumene;ethane;3-propan-2-yl-1,2,4-oxadiazole;3-propan-2-yl-1,2,5-oxadiazole;4-propan-2-yloxadiazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,5-triazine
Cumene;ethane;3-propan-2-yl-1,2,4-oxadiazole;3-propan-2-yl-1,2,5-oxadiazole;4-propan-2-yloxadiazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,5-triazine (PubChem CID 158635242) has the molecular formula C102H186N20O5 and a molecular weight of 1772.74 g/mol. Its IUPAC name is cumene;ethane;3-propan-2-yl-1,2,4-oxadiazole;3-propan-2-yl-1,2,5-oxadiazole;4-propan-2-yloxadiazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,5-triazine.
Molecular Properties
| Compound Name | Cumene;ethane;3-propan-2-yl-1,2,4-oxadiazole;3-propan-2-yl-1,2,5-oxadiazole;4-propan-2-yloxadiazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,5-triazine |
|---|---|
| PubChem CID | 158635242 |
| Molecular Formula | C102H186N20O5 |
| Molecular Weight | 1772.74 g/mol |
| Exact Mass | 1771.49 |
| IUPAC Name | cumene;ethane;3-propan-2-yl-1,2,4-oxadiazole;3-propan-2-yl-1,2,5-oxadiazole;4-propan-2-yloxadiazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,5-triazine |
| SMILES | CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1ccccc1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1ccnnc1.CC(C)c1ccon1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1cnoc1.CC(C)c1cnon1.CC(C)c1conn1.CC(C)c1ncncn1.CC(C)c1ncon1 |
| InChI | InChI=1S/C9H12.C8H11N.4C7H10N2.C6H9N3.2C6H9NO.3C5H8N2O.12C2H6/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-3-4-8-9-5-7;1-5(2)6-8-3-7-4-9-6;1-5(2)6-3-7-8-4-6;1-5(2)6-3-4-8-7-6;1-4(2)5-6-3-8-7-5;1-4(2)5-3-8-7-6-5;1-4(2)5-3-6-8-7-5;12*1-2/h3-8H,1-2H3;3-7H,1-2H3;4*3-6H,1-2H3;3-5H,1-2H3;2*3-5H,1-2H3;3*3-4H,1-2H3;12*1-2H3 |
| InChIKey | HZRPWKOXJGUCFT-UHFFFAOYSA-N |
| XLogP | 31.90 |
| TPSA | 323.50 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 127 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1772.74 |
| LogP ≤ 5 | 31.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 25 |
Frequently Asked Questions
What is the IUPAC name of Cumene;ethane;3-propan-2-yl-1,2,4-oxadiazole;3-propan-2-yl-1,2,5-oxadiazole;4-propan-2-yloxadiazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,5-triazine?
The IUPAC name of Cumene;ethane;3-propan-2-yl-1,2,4-oxadiazole;3-propan-2-yl-1,2,5-oxadiazole;4-propan-2-yloxadiazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,5-triazine (CID 158635242) is cumene;ethane;3-propan-2-yl-1,2,4-oxadiazole;3-propan-2-yl-1,2,5-oxadiazole;4-propan-2-yloxadiazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,5-triazine.
What is the SMILES notation for Cumene;ethane;3-propan-2-yl-1,2,4-oxadiazole;3-propan-2-yl-1,2,5-oxadiazole;4-propan-2-yloxadiazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,5-triazine?
The canonical SMILES for Cumene;ethane;3-propan-2-yl-1,2,4-oxadiazole;3-propan-2-yl-1,2,5-oxadiazole;4-propan-2-yloxadiazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,5-triazine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1ccccc1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1ccnnc1.CC(C)c1ccon1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1cnoc1.CC(C)c1cnon1.CC(C)c1conn1.CC(C)c1ncncn1.CC(C)c1ncon1.
What is the InChIKey of Cumene;ethane;3-propan-2-yl-1,2,4-oxadiazole;3-propan-2-yl-1,2,5-oxadiazole;4-propan-2-yloxadiazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,5-triazine?
The InChIKey is HZRPWKOXJGUCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H11N.4C7H10N2.C6H9N3.2C6H9NO.3C5H8N2O.12C2H6/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-3-4-8-9-5-7;1-5(2)6-8-3-7-4-9-6;1-5(2)6-3-7-8-4-6;1-5(2)6-3-4-8-7-6;1-4(2)5-6-3-8-7-5;1-4(2)5-3-8-7-6-5;1-4(2)5-3-6-8-7-5;12*1-2/h3-8H,1-2H3;3-7H,1-2H3;4*3-6H,1-2H3;3-5H,1-2H3;2*3-5H,1-2H3;3*3-4H,1-2H3;12*1-2H3.
What are the key properties of Cumene;ethane;3-propan-2-yl-1,2,4-oxadiazole;3-propan-2-yl-1,2,5-oxadiazole;4-propan-2-yloxadiazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,5-triazine?
Cumene;ethane;3-propan-2-yl-1,2,4-oxadiazole;3-propan-2-yl-1,2,5-oxadiazole;4-propan-2-yloxadiazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,5-triazine has a molecular weight of 1772.74 g/mol, XLogP of 31.90, 12 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for Cumene;ethane;3-propan-2-yl-1,2,4-oxadiazole;3-propan-2-yl-1,2,5-oxadiazole;4-propan-2-yloxadiazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3,5-triazine is sourced from PubChem (CID 158635242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158635242 — identifiers, structure, computed properties (public domain)
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