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;pyrazine;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole

C62H117N25O5S4 — CID 159774917

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;pyrazine;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole

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;pyrazine;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole (PubChem CID 159774917) has the molecular formula C62H117N25O5S4 and a molecular weight of 1421.06 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;pyrazine;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole.

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;pyrazine;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole
• PubChem CID: 159774917
• Molecular Formula: C62H117N25O5S4
• Molecular Weight: 1421.06 g/mol
• Exact Mass: 1419.86
• 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;pyrazine;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole
• 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.c1cnccn1.c1cnoc1.c1conn1.c1csnn1.c1nnon1.c1nnsn1
• InChI: InChI=1S/C5H8N2O.C5H8N2S.C4H7N3O.C4H7N3S.C4H4N2.7C4H10.C3H4N2.C3H3NO.C2H2N2O.C2H2N2S.CHN3O.CHN3S/c2*1-4(2)5-3-6-8-7-5;2*1-3(2)4-5-6-7-8-4;1-2-6-4-3-5-1;7*1-4(2)3;2*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;1-4H;7*4H,1-3H3;1-3H,(H,4,5);1-3H;2*1-2H;2*1H
• InChIKey: NGPMOOBIZPNXGH-UHFFFAOYSA-N
• XLogP: 17.70
• TPSA: 390.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 4
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.06
LogP ≤ 5	17.70
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;pyrazine;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole?

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;pyrazine;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole (CID 159774917) 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;pyrazine;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole.

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;pyrazine;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole?

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;pyrazine;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole 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.c1cnccn1.c1cnoc1.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;pyrazine;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole?

The InChIKey is NGPMOOBIZPNXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O.C5H8N2S.C4H7N3O.C4H7N3S.C4H4N2.7C4H10.C3H4N2.C3H3NO.C2H2N2O.C2H2N2S.CHN3O.CHN3S/c2*1-4(2)5-3-6-8-7-5;2*1-3(2)4-5-6-7-8-4;1-2-6-4-3-5-1;7*1-4(2)3;2*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;1-4H;7*4H,1-3H3;1-3H,(H,4,5);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;pyrazine;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole?

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;pyrazine;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole has a molecular weight of 1421.06 g/mol, XLogP of 17.70, 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;pyrazine;1H-pyrazole;thiadiazole;1,2,3,5-thiatriazole is sourced from PubChem (CID 159774917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).