hexakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;pyrazine;1H-pyrazole;1,2,3,5-thiatriazole

C51H97N21O5S2 — CID 158299660

IUPAChexakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;pyrazine;1H-pyrazole;1,2,3,5-thiatriazole
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1cnon1.CC(C)c1nnno1.CC(C)c1nnns1.c1cn[nH]c1.c1cnccn1.c1cnoc1.c1conn1.c1nnon1.c1nnsn1
InChIInChI=1S/C5H8N2O.C4H7N3O.C4H7N3S.C4H4N2.6C4H10.C3H4N2.C3H3NO.C2H2N2O.CHN3O.CHN3S/c1-4(2)5-3-6-8-7-5;2*1-3(2)4-5-6-7-8-4;1-2-6-4-3-5-1;6*1-4(2)3;2*1-2-4-5-3-1;1-2-5-4-3-1;2*1-2-4-5-3-1/h3-4H,1-2H3;2*3H,1-2H3;1-4H;6*4H,1-3H3;1-3H,(H,4,5);1-3H;1-2H;2*1H
InChIKeyGMINSJBTIBKEDQ-UHFFFAOYSA-N
MW1148.61 g/mol
LogP13.84
Rot. Bonds3

About hexakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;pyrazine;1H-pyrazole;1,2,3,5-thiatriazole

hexakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;pyrazine;1H-pyrazole;1,2,3,5-thiatriazole (PubChem CID 158299660) has the molecular formula C51H97N21O5S2 and a molecular weight of 1148.61 g/mol. Its IUPAC name is hexakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;pyrazine;1H-pyrazole;1,2,3,5-thiatriazole.

Molecular Properties

Compound Namehexakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;pyrazine;1H-pyrazole;1,2,3,5-thiatriazole
PubChem CID158299660
Molecular FormulaC51H97N21O5S2
Molecular Weight1148.61 g/mol
Exact Mass1147.74
IUPAC Namehexakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;pyrazine;1H-pyrazole;1,2,3,5-thiatriazole
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1cnon1.CC(C)c1nnno1.CC(C)c1nnns1.c1cn[nH]c1.c1cnccn1.c1cnoc1.c1conn1.c1nnon1.c1nnsn1
InChIInChI=1S/C5H8N2O.C4H7N3O.C4H7N3S.C4H4N2.6C4H10.C3H4N2.C3H3NO.C2H2N2O.CHN3O.CHN3S/c1-4(2)5-3-6-8-7-5;2*1-3(2)4-5-6-7-8-4;1-2-6-4-3-5-1;6*1-4(2)3;2*1-2-4-5-3-1;1-2-5-4-3-1;2*1-2-4-5-3-1/h3-4H,1-2H3;2*3H,1-2H3;1-4H;6*4H,1-3H3;1-3H,(H,4,5);1-3H;1-2H;2*1H
InChIKeyGMINSJBTIBKEDQ-UHFFFAOYSA-N
XLogP13.84
TPSA339.29 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds3
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.61
LogP ≤ 513.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Analyze hexakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;pyrazine;1H-pyrazole;1,2,3,5-thiatriazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;pyrazine;1H-pyrazole;1,2,3,5-thiatriazole?
The IUPAC name of hexakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;pyrazine;1H-pyrazole;1,2,3,5-thiatriazole (CID 158299660) is hexakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;pyrazine;1H-pyrazole;1,2,3,5-thiatriazole.
What is the SMILES notation for hexakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;pyrazine;1H-pyrazole;1,2,3,5-thiatriazole?
The canonical SMILES for hexakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;pyrazine;1H-pyrazole;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)c1cnon1.CC(C)c1nnno1.CC(C)c1nnns1.c1cn[nH]c1.c1cnccn1.c1cnoc1.c1conn1.c1nnon1.c1nnsn1.
What is the InChIKey of hexakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;pyrazine;1H-pyrazole;1,2,3,5-thiatriazole?
The InChIKey is GMINSJBTIBKEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O.C4H7N3O.C4H7N3S.C4H4N2.6C4H10.C3H4N2.C3H3NO.C2H2N2O.CHN3O.CHN3S/c1-4(2)5-3-6-8-7-5;2*1-3(2)4-5-6-7-8-4;1-2-6-4-3-5-1;6*1-4(2)3;2*1-2-4-5-3-1;1-2-5-4-3-1;2*1-2-4-5-3-1/h3-4H,1-2H3;2*3H,1-2H3;1-4H;6*4H,1-3H3;1-3H,(H,4,5);1-3H;1-2H;2*1H.
What are the key properties of hexakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;pyrazine;1H-pyrazole;1,2,3,5-thiatriazole?
hexakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;pyrazine;1H-pyrazole;1,2,3,5-thiatriazole has a molecular weight of 1148.61 g/mol, XLogP of 13.84, 3 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2-methylpropane);oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;3-propan-2-yl-1,2,5-oxadiazole;5-propan-2-yloxatriazole;5-propan-2-ylthiatriazole;pyrazine;1H-pyrazole;1,2,3,5-thiatriazole is sourced from PubChem (CID 158299660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).