heptakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-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;thiadiazole;1,2,3,5-thiatriazole;1,2-thiazole

C61H116N24O5S5 — CID 157495352

About heptakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-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;thiadiazole;1,2,3,5-thiatriazole;1,2-thiazole

heptakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-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;thiadiazole;1,2,3,5-thiatriazole;1,2-thiazole (PubChem CID 157495352) has the molecular formula C61H116N24O5S5 and a molecular weight of 1426.10 g/mol. Its IUPAC name is heptakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-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;thiadiazole;1,2,3,5-thiatriazole;1,2-thiazole.

Molecular Properties

• Compound Name: heptakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-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;thiadiazole;1,2,3,5-thiatriazole;1,2-thiazole
• PubChem CID: 157495352
• Molecular Formula: C61H116N24O5S5
• Molecular Weight: 1426.10 g/mol
• Exact Mass: 1424.82
• IUPAC Name: heptakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-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;thiadiazole;1,2,3,5-thiatriazole;1,2-thiazole
• SMILES: 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.c1cn[nH]c1.c1cnoc1.c1cnsc1.c1conn1.c1csnn1.c1nnon1.c1nnsn1
• InChI: InChI=1S/C5H8N2O.C5H8N2S.C4H7N3O.C4H7N3S.7C4H10.C3H4N2.C3H3NO.C3H3NS.C2H2N2O.C2H2N2S.CHN3O.CHN3S/c2*1-4(2)5-3-6-8-7-5;2*1-3(2)4-5-6-7-8-4;7*1-4(2)3;3*1-2-4-5-3-1;2*1-2-5-4-3-1;2*1-2-4-5-3-1/h2*3-4H,1-2H3;2*3H,1-2H3;7*4H,1-3H3;1-3H,(H,4,5);2*1-3H;2*1-2H;2*1H
• InChIKey: BXTPUFUPMJPTHX-UHFFFAOYSA-N
• XLogP: 18.37
• TPSA: 377.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 4
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1426.10
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of heptakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-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;thiadiazole;1,2,3,5-thiatriazole;1,2-thiazole?

The IUPAC name of heptakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-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;thiadiazole;1,2,3,5-thiatriazole;1,2-thiazole (CID 157495352) is heptakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-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;thiadiazole;1,2,3,5-thiatriazole;1,2-thiazole.

What is the SMILES notation for heptakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-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;thiadiazole;1,2,3,5-thiatriazole;1,2-thiazole?

The canonical SMILES for heptakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-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;thiadiazole;1,2,3,5-thiatriazole;1,2-thiazole is 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.c1cn[nH]c1.c1cnoc1.c1cnsc1.c1conn1.c1csnn1.c1nnon1.c1nnsn1.

What is the InChIKey of heptakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-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;thiadiazole;1,2,3,5-thiatriazole;1,2-thiazole?

The InChIKey is BXTPUFUPMJPTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O.C5H8N2S.C4H7N3O.C4H7N3S.7C4H10.C3H4N2.C3H3NO.C3H3NS.C2H2N2O.C2H2N2S.CHN3O.CHN3S/c2*1-4(2)5-3-6-8-7-5;2*1-3(2)4-5-6-7-8-4;7*1-4(2)3;3*1-2-4-5-3-1;2*1-2-5-4-3-1;2*1-2-4-5-3-1/h2*3-4H,1-2H3;2*3H,1-2H3;7*4H,1-3H3;1-3H,(H,4,5);2*1-3H;2*1-2H;2*1H.

What are the key properties of heptakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-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;thiadiazole;1,2,3,5-thiatriazole;1,2-thiazole?

heptakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-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;thiadiazole;1,2,3,5-thiatriazole;1,2-thiazole has a molecular weight of 1426.10 g/mol, XLogP of 18.37, 4 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for heptakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-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;thiadiazole;1,2,3,5-thiatriazole;1,2-thiazole is sourced from PubChem (CID 157495352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).