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

C112H227N21OS — CID 159349342

IUPACbenzene;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
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)C1=NCN=C1.CC(C)c1ncn[nH]1.CC(C)n1cccn1.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1cnsc1
InChIInChI=1S/2C6H10N2.C6H6.C5H9N3.C5H5N.3C4H4N2.9C4H10.C3H3N3.C3H4N2.C3H3NO.C3H3NS.12C2H6/c1-5(2)6-3-7-4-8-6;1-6(2)8-5-3-4-7-8;1-2-4-6-5-3-1;1-4(2)5-6-3-7-8-5;1-2-4-6-5-3-1;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/h3,5H,4H2,1-2H3;3-6H,1-2H3;1-6H;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
InChIKeyLHDAAQHPCBRKCX-UHFFFAOYSA-N
MW1916.26 g/mol
LogP37.09
Rot. Bonds3

About 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

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 (PubChem CID 159349342) has the molecular formula C112H227N21OS and a molecular weight of 1916.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzene;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
PubChem CID159349342
Molecular FormulaC112H227N21OS
Molecular Weight1916.26 g/mol
Exact Mass1914.81
IUPAC Namebenzene;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
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)C1=NCN=C1.CC(C)c1ncn[nH]1.CC(C)n1cccn1.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1cnsc1
InChIInChI=1S/2C6H10N2.C6H6.C5H9N3.C5H5N.3C4H4N2.9C4H10.C3H3N3.C3H4N2.C3H3NO.C3H3NS.12C2H6/c1-5(2)6-3-7-4-8-6;1-6(2)8-5-3-4-7-8;1-2-4-6-5-3-1;1-4(2)5-6-3-7-8-5;1-2-4-6-5-3-1;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/h3,5H,4H2,1-2H3;3-6H,1-2H3;1-6H;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
InChIKeyLHDAAQHPCBRKCX-UHFFFAOYSA-N
XLogP37.09
TPSA280.61 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds3
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001916.26
LogP ≤ 537.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
benzene;ethane;1H-imidazole;octakis(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;1,2,4-triazine
CID 159652003
benzene;ethane;1H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine;bis(1H-1,2,4-triazole)
CID 159775644
3,5-dimethyl-1,2,4-oxadiazole;3,5-dimethyl-1,2,4-thiadiazole;ethane;1-methylimidazole;5-methyl-1H-imidazole;4-methyl-1,2-oxazole;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;4-methyl-1,2-thiazole;4-methyl-1,3-thiazole;4-methyl-1,2,4-triazole;5-methyl-1H-1,2,4-triazole
CID 159778550
tert-butylbenzene;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;bis(2-tert-butylpyridine);bis(3-tert-butylpyridine);2-tert-butylpyrimidine;1-tert-butylpyrrole;2-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;4-tert-butyl-1,2-thiazole;5-tert-butyl-1,2-thiazole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-2H-triazole;bis(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
CID 159825626

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)C1=NCN=C1.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;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?
The InChIKey is LHDAAQHPCBRKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10N2.C6H6.C5H9N3.C5H5N.3C4H4N2.9C4H10.C3H3N3.C3H4N2.C3H3NO.C3H3NS.12C2H6/c1-5(2)6-3-7-4-8-6;1-6(2)8-5-3-4-7-8;1-2-4-6-5-3-1;1-4(2)5-6-3-7-8-5;1-2-4-6-5-3-1;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/h3,5H,4H2,1-2H3;3-6H,1-2H3;1-6H;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;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?
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 has a molecular weight of 1916.26 g/mol, XLogP of 37.09, 3 rotatable bonds, 2 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;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 is sourced from PubChem (CID 159349342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).