Dodecakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;1H-pyrazole;pyridazine;1,2,5-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole
C85H165N33O6S3 — CID 158064497
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACdodecakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;1H-pyrazole;pyridazine;1,2,5-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1cnon1.CC(C)c1nnno1.c1ccnnc1.c1cn[nH]c1.c1cnncn1.c1cnnnc1.c1cnoc1.c1cnsn1.c1cocn1.c1conn1.c1nc[nH]n1.c1nnns1.c1nnon1.c1nnsn1
InChIInChI=1S/C5H8N2O.C4H7N3O.C4H4N2.12C4H10.2C3H3N3.C3H4N2.2C3H3NO.C2H3N3.C2H2N2O.C2H2N2S.CHN3O.2CHN3S/c1-4(2)5-3-6-8-7-5;1-3(2)4-5-6-7-8-4;1-2-4-6-5-3-1;12*1-4(2)3;1-2-5-6-3-4-1;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;1-2-5-4-3-1;2*1-2-4-5-3-1;1-2-3-4-5-1;1-2-4-5-3-1/h3-4H,1-2H3;3H,1-2H3;1-4H;12*4H,1-3H3;2*1-3H;1-3H,(H,4,5);2*1-3H;1-2H,(H,3,4,5);2*1-2H;3*1H
InChIKeyFLBCGZQOQJVEGX-UHFFFAOYSA-N
MW1841.68 g/mol
LogP23.45
Rot. Bonds2
About Dodecakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;1H-pyrazole;pyridazine;1,2,5-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole
Dodecakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;1H-pyrazole;pyridazine;1,2,5-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole (PubChem CID 158064497) has the molecular formula C85H165N33O6S3 and a molecular weight of 1841.68 g/mol. Its IUPAC name is dodecakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;1H-pyrazole;pyridazine;1,2,5-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole.
Molecular Properties
| Compound Name | Dodecakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;1H-pyrazole;pyridazine;1,2,5-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole |
|---|---|
| PubChem CID | 158064497 |
| Molecular Formula | C85H165N33O6S3 |
| Molecular Weight | 1841.68 g/mol |
| Exact Mass | 1840.28 |
| IUPAC Name | dodecakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;1H-pyrazole;pyridazine;1,2,5-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole |
| SMILES | CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1cnon1.CC(C)c1nnno1.c1ccnnc1.c1cn[nH]c1.c1cnncn1.c1cnnnc1.c1cnoc1.c1cnsn1.c1cocn1.c1conn1.c1nc[nH]n1.c1nnns1.c1nnon1.c1nnsn1 |
| InChI | InChI=1S/C5H8N2O.C4H7N3O.C4H4N2.12C4H10.2C3H3N3.C3H4N2.2C3H3NO.C2H3N3.C2H2N2O.C2H2N2S.CHN3O.2CHN3S/c1-4(2)5-3-6-8-7-5;1-3(2)4-5-6-7-8-4;1-2-4-6-5-3-1;12*1-4(2)3;1-2-5-6-3-4-1;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;1-2-5-4-3-1;2*1-2-4-5-3-1;1-2-3-4-5-1;1-2-4-5-3-1/h3-4H,1-2H3;3H,1-2H3;1-4H;12*4H,1-3H3;2*1-3H;1-3H,(H,4,5);2*1-3H;1-2H,(H,3,4,5);2*1-2H;3*1H |
| InChIKey | FLBCGZQOQJVEGX-UHFFFAOYSA-N |
| XLogP | 23.45 |
| TPSA | 510.01 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 127 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1841.68 |
| LogP ≤ 5 | 23.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 40 |
Frequently Asked Questions
What is the IUPAC name of Dodecakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;1H-pyrazole;pyridazine;1,2,5-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole?
The IUPAC name of Dodecakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;1H-pyrazole;pyridazine;1,2,5-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole (CID 158064497) is dodecakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;1H-pyrazole;pyridazine;1,2,5-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole.
What is the SMILES notation for Dodecakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;1H-pyrazole;pyridazine;1,2,5-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole?
The canonical SMILES for Dodecakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;1H-pyrazole;pyridazine;1,2,5-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1cnon1.CC(C)c1nnno1.c1ccnnc1.c1cn[nH]c1.c1cnncn1.c1cnnnc1.c1cnoc1.c1cnsn1.c1cocn1.c1conn1.c1nc[nH]n1.c1nnns1.c1nnon1.c1nnsn1.
What is the InChIKey of Dodecakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;1H-pyrazole;pyridazine;1,2,5-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole?
The InChIKey is FLBCGZQOQJVEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O.C4H7N3O.C4H4N2.12C4H10.2C3H3N3.C3H4N2.2C3H3NO.C2H3N3.C2H2N2O.C2H2N2S.CHN3O.2CHN3S/c1-4(2)5-3-6-8-7-5;1-3(2)4-5-6-7-8-4;1-2-4-6-5-3-1;12*1-4(2)3;1-2-5-6-3-4-1;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;1-2-5-4-3-1;2*1-2-4-5-3-1;1-2-3-4-5-1;1-2-4-5-3-1/h3-4H,1-2H3;3H,1-2H3;1-4H;12*4H,1-3H3;2*1-3H;1-3H,(H,4,5);2*1-3H;1-2H,(H,3,4,5);2*1-2H;3*1H.
What are the key properties of Dodecakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;1H-pyrazole;pyridazine;1,2,5-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole?
Dodecakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;1H-pyrazole;pyridazine;1,2,5-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole has a molecular weight of 1841.68 g/mol, XLogP of 23.45, 2 rotatable bonds, 2 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for Dodecakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;1H-pyrazole;pyridazine;1,2,5-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;triazine;1,2,4-triazine;1H-1,2,4-triazole is sourced from PubChem (CID 158064497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158064497 — identifiers, structure, computed properties (public domain)
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