methane;pentakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;5-propan-2-yl-2H-tetrazole;pyran-4-one;1H-1,2,4-triazole

C40H77N11O5 — CID 158862066

IUPACmethane;pentakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;5-propan-2-yl-2H-tetrazole;pyran-4-one;1H-1,2,4-triazole
SMILESC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1nn[nH]n1.O=c1ccocc1.c1cnoc1.c1cocn1.c1nc[nH]n1.c1ncon1
InChIInChI=1S/C5H4O2.C4H8N4.5C4H10.2C3H3NO.C2H3N3.C2H2N2O.CH4/c6-5-1-3-7-4-2-5;1-3(2)4-5-7-8-6-4;5*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1;2*1-3-2-5-4-1;/h1-4H;3H,1-2H3,(H,5,6,7,8);5*4H,1-3H3;2*1-3H;1-2H,(H,3,4,5);1-2H;1H4
InChIKeyJATWVLBKVSHXNT-UHFFFAOYSA-N
MW792.13 g/mol
LogP11.13
Rot. Bonds1

About methane;pentakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;5-propan-2-yl-2H-tetrazole;pyran-4-one;1H-1,2,4-triazole

methane;pentakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;5-propan-2-yl-2H-tetrazole;pyran-4-one;1H-1,2,4-triazole (PubChem CID 158862066) has the molecular formula C40H77N11O5 and a molecular weight of 792.13 g/mol. Its IUPAC name is methane;pentakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;5-propan-2-yl-2H-tetrazole;pyran-4-one;1H-1,2,4-triazole.

Molecular Properties

Compound Namemethane;pentakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;5-propan-2-yl-2H-tetrazole;pyran-4-one;1H-1,2,4-triazole
PubChem CID158862066
Molecular FormulaC40H77N11O5
Molecular Weight792.13 g/mol
Exact Mass791.61
IUPAC Namemethane;pentakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;5-propan-2-yl-2H-tetrazole;pyran-4-one;1H-1,2,4-triazole
SMILESC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1nn[nH]n1.O=c1ccocc1.c1cnoc1.c1cocn1.c1nc[nH]n1.c1ncon1
InChIInChI=1S/C5H4O2.C4H8N4.5C4H10.2C3H3NO.C2H3N3.C2H2N2O.CH4/c6-5-1-3-7-4-2-5;1-3(2)4-5-7-8-6-4;5*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1;2*1-3-2-5-4-1;/h1-4H;3H,1-2H3,(H,5,6,7,8);5*4H,1-3H3;2*1-3H;1-2H,(H,3,4,5);1-2H;1H4
InChIKeyJATWVLBKVSHXNT-UHFFFAOYSA-N
XLogP11.13
TPSA217.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.13
LogP ≤ 511.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze methane;pentakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;5-propan-2-yl-2H-tetrazole;pyran-4-one;1H-1,2,4-triazole with MolForge

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Related Compounds

pentakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;5-propan-2-yl-2H-tetrazole;pyran-4-one;1H-1,2,4-triazole
CID 157874905
methane;bis(1,2,4-oxadiazole);1,3,4-oxadiazole;bis(1,2-oxazole);tetrakis(1,3-oxazole);3H-pyrrole
CID 158129161
ethane;1H-imidazole;nonakis(2-methylpropane);1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;2H-tetrazole;1H-1,2,4-triazole;2H-triazole
CID 161059785
ethane;1H-imidazole;methane;tetradecakis(2-methylpropane);oxadiazole;1,2,4-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;bis(2H-tetrazole);bis(1H-1,2,4-triazole);2H-triazole
CID 168405654

Frequently Asked Questions

What is the IUPAC name of methane;pentakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;5-propan-2-yl-2H-tetrazole;pyran-4-one;1H-1,2,4-triazole?
The IUPAC name of methane;pentakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;5-propan-2-yl-2H-tetrazole;pyran-4-one;1H-1,2,4-triazole (CID 158862066) is methane;pentakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;5-propan-2-yl-2H-tetrazole;pyran-4-one;1H-1,2,4-triazole.
What is the SMILES notation for methane;pentakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;5-propan-2-yl-2H-tetrazole;pyran-4-one;1H-1,2,4-triazole?
The canonical SMILES for methane;pentakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;5-propan-2-yl-2H-tetrazole;pyran-4-one;1H-1,2,4-triazole is C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1nn[nH]n1.O=c1ccocc1.c1cnoc1.c1cocn1.c1nc[nH]n1.c1ncon1.
What is the InChIKey of methane;pentakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;5-propan-2-yl-2H-tetrazole;pyran-4-one;1H-1,2,4-triazole?
The InChIKey is JATWVLBKVSHXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O2.C4H8N4.5C4H10.2C3H3NO.C2H3N3.C2H2N2O.CH4/c6-5-1-3-7-4-2-5;1-3(2)4-5-7-8-6-4;5*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1;2*1-3-2-5-4-1;/h1-4H;3H,1-2H3,(H,5,6,7,8);5*4H,1-3H3;2*1-3H;1-2H,(H,3,4,5);1-2H;1H4.
What are the key properties of methane;pentakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;5-propan-2-yl-2H-tetrazole;pyran-4-one;1H-1,2,4-triazole?
methane;pentakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;5-propan-2-yl-2H-tetrazole;pyran-4-one;1H-1,2,4-triazole has a molecular weight of 792.13 g/mol, XLogP of 11.13, 1 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methane;pentakis(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;5-propan-2-yl-2H-tetrazole;pyran-4-one;1H-1,2,4-triazole is sourced from PubChem (CID 158862066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).