ethane;1,3,4-oxadiazole;1,2-oxazole;1H-pyrazole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1H-1,2,4-triazole;bis(2H-triazole)

C56H133N21O2S2 — CID 160953959

IUPACethane;1,3,4-oxadiazole;1,2-oxazole;1H-pyrazole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1H-1,2,4-triazole;bis(2H-triazole)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cn[nH]c1.c1cn[nH]n1.c1cn[nH]n1.c1cnoc1.c1cnsc1.c1nc[nH]n1.c1nn[nH]n1.c1nnco1.c1nncs1
InChIInChI=1S/C3H4N2.C3H3NO.C3H3NS.3C2H3N3.C2H2N2O.C2H2N2S.18C2H6.CH2N4/c3*1-2-4-5-3-1;1-3-2-5-4-1;2*1-2-4-5-3-1;2*1-3-4-2-5-1;18*1-2;1-2-4-5-3-1/h1-3H,(H,4,5);2*1-3H;3*1-2H,(H,3,4,5);2*1-2H;18*1-2H3;1H,(H,2,3,4,5)
InChIKeySWDBGAGFXQNWPP-UHFFFAOYSA-N
MW1196.96 g/mol
LogP19.92
Rot. Bonds

About ethane;1,3,4-oxadiazole;1,2-oxazole;1H-pyrazole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1H-1,2,4-triazole;bis(2H-triazole)

ethane;1,3,4-oxadiazole;1,2-oxazole;1H-pyrazole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1H-1,2,4-triazole;bis(2H-triazole) (PubChem CID 160953959) has the molecular formula C56H133N21O2S2 and a molecular weight of 1196.96 g/mol. Its IUPAC name is ethane;1,3,4-oxadiazole;1,2-oxazole;1H-pyrazole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1H-1,2,4-triazole;bis(2H-triazole).

Molecular Properties

Compound Nameethane;1,3,4-oxadiazole;1,2-oxazole;1H-pyrazole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1H-1,2,4-triazole;bis(2H-triazole)
PubChem CID160953959
Molecular FormulaC56H133N21O2S2
Molecular Weight1196.96 g/mol
Exact Mass1196.04
IUPAC Nameethane;1,3,4-oxadiazole;1,2-oxazole;1H-pyrazole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1H-1,2,4-triazole;bis(2H-triazole)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cn[nH]c1.c1cn[nH]n1.c1cn[nH]n1.c1cnoc1.c1cnsc1.c1nc[nH]n1.c1nn[nH]n1.c1nnco1.c1nncs1
InChIInChI=1S/C3H4N2.C3H3NO.C3H3NS.3C2H3N3.C2H2N2O.C2H2N2S.18C2H6.CH2N4/c3*1-2-4-5-3-1;1-3-2-5-4-1;2*1-2-4-5-3-1;2*1-3-4-2-5-1;18*1-2;1-2-4-5-3-1/h1-3H,(H,4,5);2*1-3H;3*1-2H,(H,3,4,5);2*1-2H;18*1-2H3;1H,(H,2,3,4,5)
InChIKeySWDBGAGFXQNWPP-UHFFFAOYSA-N
XLogP19.92
TPSA311.47 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.96
LogP ≤ 519.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze ethane;1,3,4-oxadiazole;1,2-oxazole;1H-pyrazole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1H-1,2,4-triazole;bis(2H-triazole) with MolForge

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Related Compounds

nonakis(2,2-dimethylpropane);2-methylpropane;1,2,5-oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1H-pyrazole;bis(2H-tetrazole);1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 157269807
octakis(2,2-dimethylpropane);2-methylpropane;1,2,5-oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1H-pyrazole;bis(2H-tetrazole);1,2-thiazole;1H-1,2,4-triazole;2H-triazole
CID 157926665
octakis(2,2-dimethylpropane);2-methylpropane;1,2,5-oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1H-pyrazole;3H-pyrazole;bis(2H-tetrazole);1,2-thiazole;1H-1,2,4-triazole
CID 158147826
hexakis(2,2-dimethylpropane);tris(2-methylpropane);1,2,5-oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1H-pyrazole;bis(2H-tetrazole);1,2-thiazole;1H-1,2,4-triazole;2H-triazole
CID 158562104
nonakis(2,2-dimethylpropane);1,2,5-oxadiazole;1,2,3,5-oxatriazole;1,2-oxazole;1H-pyrazole;bis(2H-tetrazole);1,2-thiazole;1H-1,2,4-triazole;2H-triazole
CID 159079419
ethane;1,3,4-oxadiazole;1,2-oxazole;1H-pyrazole;1,3,4-thiadiazole;1,2-thiazole;bis(1H-1,2,4-triazole);2H-triazole
CID 161555011
1,2-oxazole;1,3-oxazole;1H-pyrazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 161825653
1,2-oxazole;1H-pyrazole;bis(3H-pyrrole);1,2-thiazole;1H-1,2,4-triazole;2H-triazole
CID 161930250
1,2-oxazole;1H-pyrazole;3H-pyrazole;bis(3H-pyrrole);1,2-thiazole;1H-1,2,4-triazole
CID 165021600

Frequently Asked Questions

What is the IUPAC name of ethane;1,3,4-oxadiazole;1,2-oxazole;1H-pyrazole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1H-1,2,4-triazole;bis(2H-triazole)?
The IUPAC name of ethane;1,3,4-oxadiazole;1,2-oxazole;1H-pyrazole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1H-1,2,4-triazole;bis(2H-triazole) (CID 160953959) is ethane;1,3,4-oxadiazole;1,2-oxazole;1H-pyrazole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1H-1,2,4-triazole;bis(2H-triazole).
What is the SMILES notation for ethane;1,3,4-oxadiazole;1,2-oxazole;1H-pyrazole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1H-1,2,4-triazole;bis(2H-triazole)?
The canonical SMILES for ethane;1,3,4-oxadiazole;1,2-oxazole;1H-pyrazole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1H-1,2,4-triazole;bis(2H-triazole) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cn[nH]c1.c1cn[nH]n1.c1cn[nH]n1.c1cnoc1.c1cnsc1.c1nc[nH]n1.c1nn[nH]n1.c1nnco1.c1nncs1.
What is the InChIKey of ethane;1,3,4-oxadiazole;1,2-oxazole;1H-pyrazole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1H-1,2,4-triazole;bis(2H-triazole)?
The InChIKey is SWDBGAGFXQNWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.C3H3NO.C3H3NS.3C2H3N3.C2H2N2O.C2H2N2S.18C2H6.CH2N4/c3*1-2-4-5-3-1;1-3-2-5-4-1;2*1-2-4-5-3-1;2*1-3-4-2-5-1;18*1-2;1-2-4-5-3-1/h1-3H,(H,4,5);2*1-3H;3*1-2H,(H,3,4,5);2*1-2H;18*1-2H3;1H,(H,2,3,4,5).
What are the key properties of ethane;1,3,4-oxadiazole;1,2-oxazole;1H-pyrazole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1H-1,2,4-triazole;bis(2H-triazole)?
ethane;1,3,4-oxadiazole;1,2-oxazole;1H-pyrazole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1H-1,2,4-triazole;bis(2H-triazole) has a molecular weight of 1196.96 g/mol, XLogP of 19.92, 0 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,3,4-oxadiazole;1,2-oxazole;1H-pyrazole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1H-1,2,4-triazole;bis(2H-triazole) is sourced from PubChem (CID 160953959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).