benzene;ethane;furan;1H-imidazole;methane;heptakis(2-methylpropane);1,3-oxazole;propane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole;2H-triazole

C104H217N21O2 — CID 162216087

IUPACbenzene;ethane;furan;1H-imidazole;methane;heptakis(2-methylpropane);1,3-oxazole;propane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole;2H-triazole
SMILESC.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CCC.CCC.CCC.CCC.CCC.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnncn1.c1cocn1.c1nc[nH]n1
InChIInChI=1S/C6H6.C5H5N.3C4H4N2.C4H4O.7C4H10.C3H3N3.2C3H4N2.C3H3NO.5C3H8.2C2H3N3.6C2H6.6CH4/c2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;7*1-4(2)3;1-2-5-6-3-4-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;5*1-3-2;1-3-2-5-4-1;1-2-4-5-3-1;6*1-2;;;;;;/h1-6H;1-5H;3*1-4H;1-4H;7*4H,1-3H3;1-3H;2*1-3H,(H,4,5);1-3H;5*3H2,1-2H3;2*1-2H,(H,3,4,5);6*1-2H3;6*1H4
InChIKeyZTMGSRGMFFHBBT-UHFFFAOYSA-N
MW1794.02 g/mol
LogP35.14
Rot. Bonds

About benzene;ethane;furan;1H-imidazole;methane;heptakis(2-methylpropane);1,3-oxazole;propane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole;2H-triazole

benzene;ethane;furan;1H-imidazole;methane;heptakis(2-methylpropane);1,3-oxazole;propane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole;2H-triazole (PubChem CID 162216087) has the molecular formula C104H217N21O2 and a molecular weight of 1794.02 g/mol. Its IUPAC name is benzene;ethane;furan;1H-imidazole;methane;heptakis(2-methylpropane);1,3-oxazole;propane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole;2H-triazole.

Molecular Properties

Compound Namebenzene;ethane;furan;1H-imidazole;methane;heptakis(2-methylpropane);1,3-oxazole;propane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole;2H-triazole
PubChem CID162216087
Molecular FormulaC104H217N21O2
Molecular Weight1794.02 g/mol
Exact Mass1792.75
IUPAC Namebenzene;ethane;furan;1H-imidazole;methane;heptakis(2-methylpropane);1,3-oxazole;propane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole;2H-triazole
SMILESC.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CCC.CCC.CCC.CCC.CCC.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnncn1.c1cocn1.c1nc[nH]n1
InChIInChI=1S/C6H6.C5H5N.3C4H4N2.C4H4O.7C4H10.C3H3N3.2C3H4N2.C3H3NO.5C3H8.2C2H3N3.6C2H6.6CH4/c2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;7*1-4(2)3;1-2-5-6-3-4-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;5*1-3-2;1-3-2-5-4-1;1-2-4-5-3-1;6*1-2;;;;;;/h1-6H;1-5H;3*1-4H;1-4H;7*4H,1-3H3;1-3H;2*1-3H,(H,4,5);1-3H;5*3H2,1-2H3;2*1-2H,(H,3,4,5);6*1-2H3;6*1H4
InChIKeyZTMGSRGMFFHBBT-UHFFFAOYSA-N
XLogP35.14
TPSA308.57 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001794.02
LogP ≤ 535.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze benzene;ethane;furan;1H-imidazole;methane;heptakis(2-methylpropane);1,3-oxazole;propane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole;2H-triazole with MolForge

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Related Compounds

furan;1H-imidazole;tetradecakis(2-methylpropane);1,2,4-oxadiazole;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 157126387
benzene;cyclopenta-1,3-diene;furan;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;2H-pyran;pyrazine;1H-pyrazole;pyridazine;pyridine;1H-pyridin-2-one;bis(pyrimidine);1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 157131955
1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);3H-pyrrole;thiophene;1,3,5-triazine
CID 157137575
furan;2-methylidene-1H-pyridine;1,3,4-oxadiazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;bis(pyridine);bis(1H-pyrrole);1,3-thiazole;thiophene;bis(1H-1,2,4-triazole)
CID 157252556
furan;bis(1H-imidazole);methane;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;3H-pyrrole;thiophene
CID 157348433
furo[2,3-b]pyrazine;furo[2,3-d]pyrimidine;1H-imidazo[4,5-b]pyrazine;imidazo[1,2-b]pyridazine;bis(1H-imidazo[4,5-b]pyridine);bis(5H-imidazo[4,5-c]pyridazine);2H-imidazo[4,5-c]pyridine;bis(3H-imidazo[4,5-c]pyridine);imidazo[1,2-c]pyrimidine;1H-imidazo[4,5-d]pyridazine;bis(7H-purine);pyrrolo[1,2-a][1,3,5]triazine;5H-pyrrolo[2,3-b]pyrazine;pyrrolo[1,2-b][1,2,4]triazine;5H-pyrrolo[3,2-c]pyridazine;7H-pyrrolo[2,3-c]pyridazine;pyrrolo[2,1-c][1,2,4]triazine;1H-pyrrolo[2,3-d]pyridazine;5H-pyrrolo[3,2-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine;pyrrolo[1,2-d][1,2,4]triazine;pyrrolo[2,1-f][1,2,4]triazine;2H-triazolo[4,5-b]pyridine
CID 157391364
furan;1H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);3H-pyrrole;thiophene;1,3,5-triazine
CID 157526381
Furan;1-methylimidazole;1-methylpyrazole;1-methylpyrrole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1,3,5-triazine
CID 157541562
furan;1H-imidazole;1,2,4-oxadiazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);3H-pyrrole;thiophene;1,3,5-triazine
CID 157605189
furan;bis(1H-imidazole);1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine
CID 157629818
Benzene;furan;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2,4,5-tetrazine;1,2,4-triazine;1,3,5-triazine
CID 157660697
benzene;2,2-dimethylpropane;ethane;furan;1H-imidazole;methane;octakis(2-methylpropane);1,3-oxazole;4-propan-2-yl-2H-imidazole;1-propan-2-ylpyrazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2,4-triazine
CID 157743663

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;furan;1H-imidazole;methane;heptakis(2-methylpropane);1,3-oxazole;propane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole;2H-triazole?
The IUPAC name of benzene;ethane;furan;1H-imidazole;methane;heptakis(2-methylpropane);1,3-oxazole;propane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole;2H-triazole (CID 162216087) is benzene;ethane;furan;1H-imidazole;methane;heptakis(2-methylpropane);1,3-oxazole;propane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole;2H-triazole.
What is the SMILES notation for benzene;ethane;furan;1H-imidazole;methane;heptakis(2-methylpropane);1,3-oxazole;propane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole;2H-triazole?
The canonical SMILES for benzene;ethane;furan;1H-imidazole;methane;heptakis(2-methylpropane);1,3-oxazole;propane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole;2H-triazole is C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CCC.CCC.CCC.CCC.CCC.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnncn1.c1cocn1.c1nc[nH]n1.
What is the InChIKey of benzene;ethane;furan;1H-imidazole;methane;heptakis(2-methylpropane);1,3-oxazole;propane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole;2H-triazole?
The InChIKey is ZTMGSRGMFFHBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H5N.3C4H4N2.C4H4O.7C4H10.C3H3N3.2C3H4N2.C3H3NO.5C3H8.2C2H3N3.6C2H6.6CH4/c2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;7*1-4(2)3;1-2-5-6-3-4-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;5*1-3-2;1-3-2-5-4-1;1-2-4-5-3-1;6*1-2;;;;;;/h1-6H;1-5H;3*1-4H;1-4H;7*4H,1-3H3;1-3H;2*1-3H,(H,4,5);1-3H;5*3H2,1-2H3;2*1-2H,(H,3,4,5);6*1-2H3;6*1H4.
What are the key properties of benzene;ethane;furan;1H-imidazole;methane;heptakis(2-methylpropane);1,3-oxazole;propane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole;2H-triazole?
benzene;ethane;furan;1H-imidazole;methane;heptakis(2-methylpropane);1,3-oxazole;propane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole;2H-triazole has a molecular weight of 1794.02 g/mol, XLogP of 35.14, 0 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;furan;1H-imidazole;methane;heptakis(2-methylpropane);1,3-oxazole;propane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole;2H-triazole is sourced from PubChem (CID 162216087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).