benzene;ethane;1H-imidazole;nonakis(2-methylpropane);1,2-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine

C111H226N22OS — CID 157431179

IUPACbenzene;ethane;1H-imidazole;nonakis(2-methylpropane);1,2-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine
SMILESCC.CC.CC.CC.CC.CC.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.CC(C)C.CC(C)C.CC(C)c1cn[nH]n1.CC(C)c1ncn[nH]1.CC(C)n1cccn1.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1cnsc1
InChIInChI=1S/C6H10N2.C6H6.2C5H9N3.C5H5N.3C4H4N2.9C4H10.C3H3N3.C3H4N2.C3H3NO.C3H3NS.12C2H6/c1-6(2)8-5-3-4-7-8;1-2-4-6-5-3-1;1-4(2)5-6-3-7-8-5;1-4(2)5-3-6-8-7-5;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;9*1-4(2)3;1-2-5-6-3-4-1;1-2-5-3-4-1;2*1-2-4-5-3-1;12*1-2/h3-6H,1-2H3;1-6H;2*3-4H,1-2H3,(H,6,7,8);1-5H;3*1-4H;9*4H,1-3H3;1-3H;1-3H,(H,4,5);2*1-3H;12*1-2H3
InChIKeyBQOBGMVDHIJVOM-UHFFFAOYSA-N
MW1917.25 g/mol
LogP36.89
Rot. Bonds3

About benzene;ethane;1H-imidazole;nonakis(2-methylpropane);1,2-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine

benzene;ethane;1H-imidazole;nonakis(2-methylpropane);1,2-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine (PubChem CID 157431179) has the molecular formula C111H226N22OS and a molecular weight of 1917.25 g/mol. Its IUPAC name is benzene;ethane;1H-imidazole;nonakis(2-methylpropane);1,2-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine.

Molecular Properties

Compound Namebenzene;ethane;1H-imidazole;nonakis(2-methylpropane);1,2-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine
PubChem CID157431179
Molecular FormulaC111H226N22OS
Molecular Weight1917.25 g/mol
Exact Mass1915.80
IUPAC Namebenzene;ethane;1H-imidazole;nonakis(2-methylpropane);1,2-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine
SMILESCC.CC.CC.CC.CC.CC.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.CC(C)C.CC(C)C.CC(C)c1cn[nH]n1.CC(C)c1ncn[nH]1.CC(C)n1cccn1.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1cnsc1
InChIInChI=1S/C6H10N2.C6H6.2C5H9N3.C5H5N.3C4H4N2.9C4H10.C3H3N3.C3H4N2.C3H3NO.C3H3NS.12C2H6/c1-6(2)8-5-3-4-7-8;1-2-4-6-5-3-1;1-4(2)5-6-3-7-8-5;1-4(2)5-3-6-8-7-5;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;9*1-4(2)3;1-2-5-6-3-4-1;1-2-5-3-4-1;2*1-2-4-5-3-1;12*1-2/h3-6H,1-2H3;1-6H;2*3-4H,1-2H3,(H,6,7,8);1-5H;3*1-4H;9*4H,1-3H3;1-3H;1-3H,(H,4,5);2*1-3H;12*1-2H3
InChIKeyBQOBGMVDHIJVOM-UHFFFAOYSA-N
XLogP36.89
TPSA297.46 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds3
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001917.25
LogP ≤ 536.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze benzene;ethane;1H-imidazole;nonakis(2-methylpropane);1,2-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine with MolForge

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Related Compounds

3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-(1H-pyrrol-2-yl)-6-(1,2-thiazol-3-yl)-4H-pyrimidin-5-yl]-1,2-oxazole
CID 141079057
benzene;ethane;1H-imidazole;2H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine;1H-1,2,4-triazole
CID 157447381
benzene;ethane;1H-imidazole;undecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole;2H-triazole
CID 158073654
3-tert-butyl-2H-indazole;2-tert-butyl-1,3,4-thiadiazole;octakis(2,2-dimethylpropane);1H-imidazole;1H-isoindole;1,2-oxazole;pyrimidine;3H-pyrrole;bis(7H-pyrrolo[3,4-d]pyrimidine);1,2-thiazole
CID 158595258
1-methylimidazole;5-methyl-1H-imidazole;4-methyl-1,2-oxazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;4-methylpyridine;2-methylthiophene;3-methylthiophene
CID 158720439
5-methyl-1H-imidazole;3-methyl-1,2,4-oxadiazole;4-methyloxadiazole;4-methyl-1,2-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyrimidine;3-methyl-1,2,4-thiadiazole;4-methylthiadiazole;4-methyl-1,2-thiazole;2-methyl-1,3,5-triazine;5-methyl-1H-1,2,4-triazole
CID 158972034
2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;bis(3-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;3-tert-butyl-1H-pyrrole;4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole;1-propan-2-ylimidazole;3-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;3-propan-2-yl-1,2-thiazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1H-1,2,4-triazole
CID 159077103
benzene;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;1H-pyridin-2-one;pyrimidine;1,2-thiazole;1,3-thiazole
CID 159217044
tert-butylbenzene;bis(1-tert-butylcyclopenta-1,3-diene);5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1H-pyrrole;bis(3-tert-butylthiophene);methane
CID 159335294
1,4-dimethylpyrazole;1,5-dimethylpyrazole;methane;1-methylimidazole;5-methyl-1H-imidazole;2-methyl-1,3,4-oxadiazole;5-methyloxadiazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;4-methylpyridazine;4-methylpyridine;4-methylpyrimidine;bis(5-methyl-2H-tetrazole);2-methyl-1,3,4-thiadiazole;5-methylthiadiazole;4-methyl-1,2-thiazole;5-methyl-1,2-thiazole;1-methyltriazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;4-methyl-2H-triazole;5-methyl-1H-1,2,4-triazole
CID 159344372
benzene;ethane;1H-imidazole;nonakis(2-methylpropane);1,2-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-thiazole;1,2,4-triazine
CID 159349342
2-tert-butylcyclopenta-1,3-diene;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;bis(3-tert-butylpyridine);4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;4-tert-butyl-2H-triazole;5-tert-butyl-1H-1,2,4-triazole;methane;1-propan-2-ylimidazole;3-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;3-propan-2-yl-1,2-thiazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole;5-propan-2-yl-1H-1,2,4-triazole
CID 159384416

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;1H-imidazole;nonakis(2-methylpropane);1,2-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine?
The IUPAC name of benzene;ethane;1H-imidazole;nonakis(2-methylpropane);1,2-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine (CID 157431179) is benzene;ethane;1H-imidazole;nonakis(2-methylpropane);1,2-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine.
What is the SMILES notation for benzene;ethane;1H-imidazole;nonakis(2-methylpropane);1,2-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine?
The canonical SMILES for benzene;ethane;1H-imidazole;nonakis(2-methylpropane);1,2-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine is CC.CC.CC.CC.CC.CC.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.CC(C)C.CC(C)C.CC(C)c1cn[nH]n1.CC(C)c1ncn[nH]1.CC(C)n1cccn1.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1cnsc1.
What is the InChIKey of benzene;ethane;1H-imidazole;nonakis(2-methylpropane);1,2-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine?
The InChIKey is BQOBGMVDHIJVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.C6H6.2C5H9N3.C5H5N.3C4H4N2.9C4H10.C3H3N3.C3H4N2.C3H3NO.C3H3NS.12C2H6/c1-6(2)8-5-3-4-7-8;1-2-4-6-5-3-1;1-4(2)5-6-3-7-8-5;1-4(2)5-3-6-8-7-5;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;9*1-4(2)3;1-2-5-6-3-4-1;1-2-5-3-4-1;2*1-2-4-5-3-1;12*1-2/h3-6H,1-2H3;1-6H;2*3-4H,1-2H3,(H,6,7,8);1-5H;3*1-4H;9*4H,1-3H3;1-3H;1-3H,(H,4,5);2*1-3H;12*1-2H3.
What are the key properties of benzene;ethane;1H-imidazole;nonakis(2-methylpropane);1,2-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine?
benzene;ethane;1H-imidazole;nonakis(2-methylpropane);1,2-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine has a molecular weight of 1917.25 g/mol, XLogP of 36.89, 3 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;1H-imidazole;nonakis(2-methylpropane);1,2-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine is sourced from PubChem (CID 157431179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).