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

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).