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

C105H219N21O — CID 158073654

IUPACbenzene;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
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)C.CC(C)C.CC(C)C.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1nc[nH]n1
InChIInChI=1S/C6H6.C5H5N.3C4H4N2.11C4H10.C3H3N3.2C3H4N2.C3H3NO.2C2H3N3.11C2H6/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;11*1-4(2)3;1-2-5-6-3-4-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-3-2-5-4-1;1-2-4-5-3-1;11*1-2/h1-6H;1-5H;3*1-4H;11*4H,1-3H3;1-3H;2*1-3H,(H,4,5);1-3H;2*1-2H,(H,3,4,5);11*1-2H3
InChIKeyFMCNWCAXQUFCIB-UHFFFAOYSA-N
MW1792.05 g/mol
LogP34.75
Rot. Bonds

About 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

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 (PubChem CID 158073654) has the molecular formula C105H219N21O and a molecular weight of 1792.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzene;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
PubChem CID158073654
Molecular FormulaC105H219N21O
Molecular Weight1792.05 g/mol
Exact Mass1790.77
IUPAC Namebenzene;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
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)C.CC(C)C.CC(C)C.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1nc[nH]n1
InChIInChI=1S/C6H6.C5H5N.3C4H4N2.11C4H10.C3H3N3.2C3H4N2.C3H3NO.2C2H3N3.11C2H6/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;11*1-4(2)3;1-2-5-6-3-4-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-3-2-5-4-1;1-2-4-5-3-1;11*1-2/h1-6H;1-5H;3*1-4H;11*4H,1-3H3;1-3H;2*1-3H,(H,4,5);1-3H;2*1-2H,(H,3,4,5);11*1-2H3
InChIKeyFMCNWCAXQUFCIB-UHFFFAOYSA-N
XLogP34.75
TPSA295.43 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001792.05
LogP ≤ 534.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 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 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
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
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;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
benzene;2,3-dihydro-1H-pyrrole;2,3-dihydro-1,3-thiazole;1H-imidazole;1,3,4-oxadiazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;1,2,3,4-tetrahydropyridine;1,2,3,6-tetrahydropyridine;thiophene;2H-triazole
CID 159907686
4,5-dimethyl-1H-imidazole;3,4-dimethyl-1,2-oxazole;bis(4,5-dimethyl-1H-pyrazole);3,4-dimethylpyridazine;4,5-dimethylpyridazine;2,3-dimethylpyridine;3,4-dimethylpyridine;4,5-dimethylpyrimidine;ethane;3,4,5-trimethyl-1,2-oxazole;1,4,5-trimethylpyrazole
CID 160580345

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)C.CC(C)C.CC(C)C.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1nc[nH]n1.
What is the InChIKey of 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?
The InChIKey is FMCNWCAXQUFCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H5N.3C4H4N2.11C4H10.C3H3N3.2C3H4N2.C3H3NO.2C2H3N3.11C2H6/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;11*1-4(2)3;1-2-5-6-3-4-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-3-2-5-4-1;1-2-4-5-3-1;11*1-2/h1-6H;1-5H;3*1-4H;11*4H,1-3H3;1-3H;2*1-3H,(H,4,5);1-3H;2*1-2H,(H,3,4,5);11*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1792.05 g/mol, XLogP of 34.75, 0 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158073654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).