Methane;heptakis(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;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;pyridazine;1,2,3,5-thiatriazole

C₆₄H₁₂₂N₂₄O₆S₃ — CID 159300336

About Methane;heptakis(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;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;pyridazine;1,2,3,5-thiatriazole

Methane;heptakis(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;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;pyridazine;1,2,3,5-thiatriazole (PubChem CID 159300336) has the molecular formula C₆₄H₁₂₂N₂₄O₆S₃ and a molecular weight of 1420.04 g/mol. Its IUPAC name is methane;heptakis(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;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;pyridazine;1,2,3,5-thiatriazole.

Molecular Properties

• Compound Name: Methane;heptakis(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;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;pyridazine;1,2,3,5-thiatriazole
• PubChem CID: 159300336
• Molecular Formula: C₆₄H₁₂₂N₂₄O₆S₃
• Molecular Weight: 1420.04 g/mol
• Exact Mass: 1418.91
• IUPAC Name: methane;heptakis(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;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;pyridazine;1,2,3,5-thiatriazole
• SMILES: 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)c1cnsn1.CC(C)c1nnno1.CC(C)c1nnns1.c1ccnnc1.c1cn[nH]c1.c1cnoc1.c1cocn1.c1conn1.c1nnon1.c1nnsn1
• InChI: InChI=1S/C5H8N2O.C5H8N2S.C4H7N3O.C4H7N3S.C4H4N2.7C4H10.C3H4N2.2C3H3NO.C2H2N2O.CHN3O.CHN3S.CH4/c2*1-4(2)5-3-6-8-7-5;2*1-3(2)4-5-6-7-8-4;1-2-4-6-5-3-1;7*1-4(2)3;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-4-3-1;2*1-2-4-5-3-1;/h2*3-4H,1-2H3;2*3H,1-2H3;1-4H;7*4H,1-3H3;1-3H,(H,4,5);2*1-3H;1-2H;2*1H;1H4
• InChIKey: LBGCQSSBSYJZKX-UHFFFAOYSA-N
• XLogP: 18.47
• TPSA: 391.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 4
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1420.04
LogP ≤ 5	18.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of Methane;heptakis(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;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;pyridazine;1,2,3,5-thiatriazole?

The IUPAC name of Methane;heptakis(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;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;pyridazine;1,2,3,5-thiatriazole (CID 159300336) is methane;heptakis(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;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;pyridazine;1,2,3,5-thiatriazole.

What is the SMILES notation for Methane;heptakis(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;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;pyridazine;1,2,3,5-thiatriazole?

The canonical SMILES for Methane;heptakis(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;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;pyridazine;1,2,3,5-thiatriazole is 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)c1cnsn1.CC(C)c1nnno1.CC(C)c1nnns1.c1ccnnc1.c1cn[nH]c1.c1cnoc1.c1cocn1.c1conn1.c1nnon1.c1nnsn1.

What is the InChIKey of Methane;heptakis(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;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;pyridazine;1,2,3,5-thiatriazole?

The InChIKey is LBGCQSSBSYJZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O.C5H8N2S.C4H7N3O.C4H7N3S.C4H4N2.7C4H10.C3H4N2.2C3H3NO.C2H2N2O.CHN3O.CHN3S.CH4/c2*1-4(2)5-3-6-8-7-5;2*1-3(2)4-5-6-7-8-4;1-2-4-6-5-3-1;7*1-4(2)3;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-4-3-1;2*1-2-4-5-3-1;/h2*3-4H,1-2H3;2*3H,1-2H3;1-4H;7*4H,1-3H3;1-3H,(H,4,5);2*1-3H;1-2H;2*1H;1H4.

What are the key properties of Methane;heptakis(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;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;pyridazine;1,2,3,5-thiatriazole?

Methane;heptakis(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;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;pyridazine;1,2,3,5-thiatriazole has a molecular weight of 1420.04 g/mol, XLogP of 18.47, 4 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for Methane;heptakis(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;3-propan-2-yl-1,2,5-thiadiazole;5-propan-2-ylthiatriazole;1H-pyrazole;pyridazine;1,2,3,5-thiatriazole is sourced from PubChem (CID 159300336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159300336 — identifiers, structure, computed properties (public domain)

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