ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;1,2-thiazole;1,3-thiazole

C66H136N12O4S2 — CID 157258704

IUPACethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;1,2-thiazole;1,3-thiazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1cn[nH]n1.CC(C)c1ncn[nH]1.Cc1noc(C(C)C)n1.c1ccoc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1
InChIInChI=1S/C6H10N2O.2C5H9N3.C4H4O.5C4H10.2C3H3NO.2C3H3NS.7C2H6/c1-4(2)6-7-5(3)8-9-6;1-4(2)5-6-3-7-8-5;1-4(2)5-3-6-8-7-5;1-2-4-5-3-1;5*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;7*1-2/h4H,1-3H3;2*3-4H,1-2H3,(H,6,7,8);1-4H;5*4H,1-3H3;4*1-3H;7*1-2H3
InChIKeyAXEVGVWQPJYNKQ-UHFFFAOYSA-N
MW1226.03 g/mol
LogP23.77
Rot. Bonds3

About ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;1,2-thiazole;1,3-thiazole

ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;1,2-thiazole;1,3-thiazole (PubChem CID 157258704) has the molecular formula C66H136N12O4S2 and a molecular weight of 1226.03 g/mol. Its IUPAC name is ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;1,2-thiazole;1,3-thiazole.

Molecular Properties

Compound Nameethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;1,2-thiazole;1,3-thiazole
PubChem CID157258704
Molecular FormulaC66H136N12O4S2
Molecular Weight1226.03 g/mol
Exact Mass1225.02
IUPAC Nameethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;1,2-thiazole;1,3-thiazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1cn[nH]n1.CC(C)c1ncn[nH]1.Cc1noc(C(C)C)n1.c1ccoc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1
InChIInChI=1S/C6H10N2O.2C5H9N3.C4H4O.5C4H10.2C3H3NO.2C3H3NS.7C2H6/c1-4(2)6-7-5(3)8-9-6;1-4(2)5-6-3-7-8-5;1-4(2)5-3-6-8-7-5;1-2-4-5-3-1;5*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;7*1-2/h4H,1-3H3;2*3-4H,1-2H3,(H,6,7,8);1-4H;5*4H,1-3H3;4*1-3H;7*1-2H3
InChIKeyAXEVGVWQPJYNKQ-UHFFFAOYSA-N
XLogP23.77
TPSA213.04 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001226.03
LogP ≤ 523.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;1,2-thiazole;1,3-thiazole with MolForge

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Related Compounds

furan;1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 69493878
2-[1-(furan-2-yl)-5-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-1-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-yl-1,3-thiazol-4-yl]-1,3-oxazole
CID 141035146
furan;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 157113155
furan;1H-imidazole;undecakis(2-methylpropane);1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;3H-1,2,4-triazole
CID 157128700
furan;1H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;tris(1H-1,2,4-triazole);2H-triazole
CID 157217425
ethane;furan;1H-imidazole;1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;1,2,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 157223049
ethane;furan;tetrakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;3-methyl-5-propan-2-yl-1,2,4-thiadiazole;4-methyl-5-propan-2-yl-2H-triazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;1,3-oxazole;1,3-thiazole;thiophene
CID 157234788
cyclopenta-1,3-diene;ethane;furan;4H-imidazole;dodecakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-ylimidazole;1-propan-2-ylpyrazole;1-propan-2-ylpyrrole;1-propan-2-yl-1,2,4-triazole;2H-pyrrole;3H-pyrrole;1,2,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene
CID 157415152
2-tert-butylfuran;2-tert-butyl-1,3,4-oxadiazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;5-tert-butyl-1H-pyrazole;bis(5-tert-butyl-2H-tetrazole);2-tert-butyl-1,3,4-thiadiazole;3-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene;4-tert-butyl-2H-triazole;bis(5-tert-butyl-1H-1,2,4-triazole)
CID 157462384
3-methylfuran;4-methyloxadiazole;5-methyloxadiazole;5-methyl-1,2,4-oxadiazole;4-methyl-1,3-oxazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;3-methyl-1H-pyrrole;5-methyl-1,2,4-thiadiazole;4-methyl-1,2-thiazole;4-methyl-1,3-thiazole;3-methylthiophene;5-methyl-1H-1,2,4-triazole
CID 157469261
2-tert-butyl-1,3,4-oxadiazole;2-tert-butyl-1,3,4-thiadiazole;ethane;furan;1H-imidazole;methane;nonakis(2-methylpropane);1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 157502427
2,5-dimethyl-1,3,4-oxadiazole;3,5-dimethyl-1,2,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1,2,4-thiadiazole;ethane;3-methylfuran;4-methyl-1,3-oxazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;1-methylpyrrole;3-methyl-1H-pyrrole;4-methyl-1,3-thiazole;3-methylthiophene;1-methyl-1,2,4-triazole
CID 157518954

Frequently Asked Questions

What is the IUPAC name of ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;1,2-thiazole;1,3-thiazole?
The IUPAC name of ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;1,2-thiazole;1,3-thiazole (CID 157258704) is ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;1,2-thiazole;1,3-thiazole.
What is the SMILES notation for ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;1,2-thiazole;1,3-thiazole?
The canonical SMILES for ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;1,2-thiazole;1,3-thiazole is CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1cn[nH]n1.CC(C)c1ncn[nH]1.Cc1noc(C(C)C)n1.c1ccoc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.
What is the InChIKey of ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;1,2-thiazole;1,3-thiazole?
The InChIKey is AXEVGVWQPJYNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O.2C5H9N3.C4H4O.5C4H10.2C3H3NO.2C3H3NS.7C2H6/c1-4(2)6-7-5(3)8-9-6;1-4(2)5-6-3-7-8-5;1-4(2)5-3-6-8-7-5;1-2-4-5-3-1;5*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;7*1-2/h4H,1-3H3;2*3-4H,1-2H3,(H,6,7,8);1-4H;5*4H,1-3H3;4*1-3H;7*1-2H3.
What are the key properties of ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;1,2-thiazole;1,3-thiazole?
ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;1,2-thiazole;1,3-thiazole has a molecular weight of 1226.03 g/mol, XLogP of 23.77, 3 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;furan;pentakis(2-methylpropane);3-methyl-5-propan-2-yl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;1,2-thiazole;1,3-thiazole is sourced from PubChem (CID 157258704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).