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

C103H208N20O — CID 159652003

IUPACbenzene;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
SMILESCC.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)C1=NCN=C1.CC(C)c1ncn[nH]1.CC(C)n1cccn1.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1
InChIInChI=1S/2C6H10N2.C6H6.C5H9N3.C5H5N.3C4H4N2.8C4H10.C3H3N3.C3H4N2.C3H3NO.11C2H6/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;8*1-4(2)3;1-2-5-6-3-4-1;1-2-5-3-4-1;1-2-4-5-3-1;11*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;8*4H,1-3H3;1-3H;1-3H,(H,4,5);1-3H;11*1-2H3
InChIKeyMRRNDTTUPJYEPD-UHFFFAOYSA-N
MW1742.94 g/mol
LogP33.26
Rot. Bonds3

About 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

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 (PubChem CID 159652003) has the molecular formula C103H208N20O and a molecular weight of 1742.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzene;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
PubChem CID159652003
Molecular FormulaC103H208N20O
Molecular Weight1742.94 g/mol
Exact Mass1741.68
IUPAC Namebenzene;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
SMILESCC.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)C1=NCN=C1.CC(C)c1ncn[nH]1.CC(C)n1cccn1.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1
InChIInChI=1S/2C6H10N2.C6H6.C5H9N3.C5H5N.3C4H4N2.8C4H10.C3H3N3.C3H4N2.C3H3NO.11C2H6/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;8*1-4(2)3;1-2-5-6-3-4-1;1-2-5-3-4-1;1-2-4-5-3-1;11*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;8*4H,1-3H3;1-3H;1-3H,(H,4,5);1-3H;11*1-2H3
InChIKeyMRRNDTTUPJYEPD-UHFFFAOYSA-N
XLogP33.26
TPSA267.72 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds3
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001742.94
LogP ≤ 533.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze 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 with MolForge

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Related Compounds

3,5-diethyl-4-propan-2-yl-1H-pyrazole;2-(3,3-difluoropyrrolidin-1-yl)-3-propan-2-ylpyridine;3,5-dimethyl-4-propan-2-ylpyridine;4,6-dimethyl-5-propan-2-ylpyrimidine;1,4-di(propan-2-yl)imidazole;1,5-di(propan-2-yl)imidazole;4,5-di(propan-2-yl)-1H-imidazole;1,4-di(propan-2-yl)pyrazole;4,5-di(propan-2-yl)-1H-pyrazole;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine;3-methylbutan-2-ylbenzene;2-methyl-3-propan-2-ylpyrazine;2-methylpropylbenzene;4-(2-methylpropyl)-1,2-oxazole;3-propan-2-yl-2-pyrrolidin-1-ylpyridine
CID 167636690
3-[5-(1H-imidazol-2-yl)-3-pyrazin-2-yl-1-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-5-(triazin-4-yl)tetrazolidin-2-yl]-1,2-oxazole
CID 141060204
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
4-tert-butyl-5-propan-2-yl-1,2-oxazole;4-tert-butyl-5-propan-2-yl-1H-pyrazole;3-tert-butyl-2-propan-2-yl-1H-pyrrole;4-tert-butyl-3-propan-2-yl-2H-pyrrole;5-tert-butyl-4-propan-2-yl-3H-pyrrole;4,5-ditert-butyl-1H-imidazole;2,3-di(propan-2-yl)pyrazine;3,4-di(propan-2-yl)pyridazine;4,5-di(propan-2-yl)pyridazine;bis(2,3-di(propan-2-yl)pyridine);bis(3,4-di(propan-2-yl)pyridine);bis(4,5-di(propan-2-yl)pyrimidine);bis(4,5-di(propan-2-yl)triazine);bis(5,6-di(propan-2-yl)-1,2,4-triazine);ethane
CID 157584341
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;4-methyl-1,2-oxazole;4-methyl-1H-pyrazole;4-methyl-3H-pyrazole;3-methylpyridine;3-methyl-2H-pyrrole;4-methyl-1,2,4-triazole
CID 158261045
ethane;pentakis(2-methylpropane);1,2-oxazole;1H-pyrazole;bis(pyridine);[1,2,4]triazolo[1,5-a]pyridine
CID 158378466
1H-imidazole;1,2,4-oxadiazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine
CID 158837541
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
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
benzene;ethane;furan;1H-imidazole;octakis(2-methylpropane);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 160567937

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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)C1=NCN=C1.CC(C)c1ncn[nH]1.CC(C)n1cccn1.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.
What is the InChIKey of 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?
The InChIKey is MRRNDTTUPJYEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10N2.C6H6.C5H9N3.C5H5N.3C4H4N2.8C4H10.C3H3N3.C3H4N2.C3H3NO.11C2H6/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;8*1-4(2)3;1-2-5-6-3-4-1;1-2-5-3-4-1;1-2-4-5-3-1;11*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;8*4H,1-3H3;1-3H;1-3H,(H,4,5);1-3H;11*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1742.94 g/mol, XLogP of 33.26, 3 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159652003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).