benzene;2,2-dimethylpropane;ethane;furan;1H-imidazole;octakis(2-methylpropane);1,3-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2,4-triazine

C113H229N21O2 — CID 158601926

IUPACbenzene;2,2-dimethylpropane;ethane;furan;1H-imidazole;octakis(2-methylpropane);1,3-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2,4-triazine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(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.c1ccoc1.c1cnccn1.c1cncnc1.c1cnncn1.c1cocn1
InChIInChI=1S/C6H10N2.C6H6.2C5H9N3.C5H5N.C5H12.3C4H4N2.C4H4O.8C4H10.C3H3N3.C3H4N2.C3H3NO.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;1-5(2,3)4;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;8*1-4(2)3;1-2-5-6-3-4-1;2*1-2-5-3-4-1;12*1-2/h3-6H,1-2H3;1-6H;2*3-4H,1-2H3,(H,6,7,8);1-5H;1-4H3;3*1-4H;1-4H;8*4H,1-3H3;1-3H;1-3H,(H,4,5);1-3H;12*1-2H3
InChIKeyHVSVGFAQBIHTRM-UHFFFAOYSA-N
MW1914.22 g/mol
LogP37.42
Rot. Bonds3

About benzene;2,2-dimethylpropane;ethane;furan;1H-imidazole;octakis(2-methylpropane);1,3-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2,4-triazine

benzene;2,2-dimethylpropane;ethane;furan;1H-imidazole;octakis(2-methylpropane);1,3-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2,4-triazine (PubChem CID 158601926) has the molecular formula C113H229N21O2 and a molecular weight of 1914.22 g/mol. Its IUPAC name is benzene;2,2-dimethylpropane;ethane;furan;1H-imidazole;octakis(2-methylpropane);1,3-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2,4-triazine.

Molecular Properties

Compound Namebenzene;2,2-dimethylpropane;ethane;furan;1H-imidazole;octakis(2-methylpropane);1,3-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2,4-triazine
PubChem CID158601926
Molecular FormulaC113H229N21O2
Molecular Weight1914.22 g/mol
Exact Mass1912.85
IUPAC Namebenzene;2,2-dimethylpropane;ethane;furan;1H-imidazole;octakis(2-methylpropane);1,3-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2,4-triazine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(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.c1ccoc1.c1cnccn1.c1cncnc1.c1cnncn1.c1cocn1
InChIInChI=1S/C6H10N2.C6H6.2C5H9N3.C5H5N.C5H12.3C4H4N2.C4H4O.8C4H10.C3H3N3.C3H4N2.C3H3NO.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;1-5(2,3)4;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;8*1-4(2)3;1-2-5-6-3-4-1;2*1-2-5-3-4-1;12*1-2/h3-6H,1-2H3;1-6H;2*3-4H,1-2H3,(H,6,7,8);1-5H;1-4H3;3*1-4H;1-4H;8*4H,1-3H3;1-3H;1-3H,(H,4,5);1-3H;12*1-2H3
InChIKeyHVSVGFAQBIHTRM-UHFFFAOYSA-N
XLogP37.42
TPSA297.71 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds3
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001914.22
LogP ≤ 537.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze benzene;2,2-dimethylpropane;ethane;furan;1H-imidazole;octakis(2-methylpropane);1,3-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2,4-triazine with MolForge

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Related Compounds

1-tert-butylcyclopenta-1,3-diene;2-tert-butylcyclopenta-1,3-diene;5-tert-butyl-4,5-dihydro-1H-imidazole;5-tert-butyl-3,4-dihydro-2H-pyrrole;2-tert-butylfuran;1-tert-butylimidazole;2-tert-butyl-1H-imidazole;2-tert-butyl-4H-imidazole;5-tert-butyl-1,2,4-oxadiazole;bis(2-tert-butyl-1,3-oxazole);1-tert-butylpyrazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-3H-pyrazole;2-tert-butyl-3H-pyrrole;4-tert-butyl-2H-pyrrole;4-tert-butyl-3H-pyrrole;bis(5-tert-butyl-3H-pyrrole);1-tert-butyl-1,2,4-triazole;methane
CID 157106927
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
2-tert-butylcyclopenta-1,3-diene;2-tert-butyl-4,5-dihydro-1H-imidazole;5-tert-butyl-4,5-dihydro-1H-imidazole;2-tert-butylfuran;1-tert-butylimidazole;bis(2-tert-butyl-1H-imidazole);2-tert-butyl-4H-imidazole;5-tert-butyl-1H-imidazole;5-tert-butyl-1,2,4-oxadiazole;bis(2-tert-butyl-1,3-oxazole);4-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-3H-pyrazole;2-tert-butyl-1H-pyrrole;4-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;1-tert-butyltriazole;5-tert-butyl-1H-1,2,4-triazole;methane
CID 157271473
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
1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2,4-di(propan-2-yl)furan;2,5-di(propan-2-yl)furan;1,4-di(propan-2-yl)imidazole;2,5-di(propan-2-yl)pyrazine;1,3-di(propan-2-yl)pyrazole;3,5-di(propan-2-yl)-1H-pyrazole;3,5-di(propan-2-yl)pyridazine;3,6-di(propan-2-yl)pyridazine;2,6-di(propan-2-yl)pyridine;1,5-di(propan-2-yl)pyridin-2-one;2,4-di(propan-2-yl)pyrimidine;2,4-di(propan-2-yl)-1H-pyrrole;2,5-di(propan-2-yl)-1H-pyrrole;1,3-di(propan-2-yl)-1,2,4-triazole;1-methyl-3,5-di(propan-2-yl)pyrazole
CID 157456833
2-(azetidin-1-ylmethyl)-6-propan-2-ylpyrazine;2-(azetidin-1-ylmethyl)-4-propan-2-ylpyrimidine;3,4-dimethyl-5-propan-2-yl-1,2-oxazole;1,3-dimethyl-5-propan-2-ylpyrazole;methane;1-methyl-1-propan-2-ylcyclohexane;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;5-methyl-3-propan-2-yl-1,2-oxazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;4-methyl-2-propan-2-ylpyrimidine;2-(piperidin-1-ylmethyl)-6-propan-2-ylpyrazine;2-(piperidin-1-ylmethyl)-4-propan-2-ylpyrimidine;propan-2-ylcyclopentane;2-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine;2-propan-2-ylpyrimidine;2-propan-2-yl-1H-pyrrole;4-propan-2-yl-2-(pyrrolidin-1-ylmethyl)pyrimidine;bis(5-propan-2-yl-1H-1,2,4-triazole)
CID 157477533
CID 157526230
CID 157526230
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
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

Frequently Asked Questions

What is the IUPAC name of benzene;2,2-dimethylpropane;ethane;furan;1H-imidazole;octakis(2-methylpropane);1,3-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2,4-triazine?
The IUPAC name of benzene;2,2-dimethylpropane;ethane;furan;1H-imidazole;octakis(2-methylpropane);1,3-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2,4-triazine (CID 158601926) is benzene;2,2-dimethylpropane;ethane;furan;1H-imidazole;octakis(2-methylpropane);1,3-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2,4-triazine.
What is the SMILES notation for benzene;2,2-dimethylpropane;ethane;furan;1H-imidazole;octakis(2-methylpropane);1,3-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2,4-triazine?
The canonical SMILES for benzene;2,2-dimethylpropane;ethane;furan;1H-imidazole;octakis(2-methylpropane);1,3-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2,4-triazine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(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.c1ccoc1.c1cnccn1.c1cncnc1.c1cnncn1.c1cocn1.
What is the InChIKey of benzene;2,2-dimethylpropane;ethane;furan;1H-imidazole;octakis(2-methylpropane);1,3-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2,4-triazine?
The InChIKey is HVSVGFAQBIHTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.C6H6.2C5H9N3.C5H5N.C5H12.3C4H4N2.C4H4O.8C4H10.C3H3N3.C3H4N2.C3H3NO.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;1-5(2,3)4;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;8*1-4(2)3;1-2-5-6-3-4-1;2*1-2-5-3-4-1;12*1-2/h3-6H,1-2H3;1-6H;2*3-4H,1-2H3,(H,6,7,8);1-5H;1-4H3;3*1-4H;1-4H;8*4H,1-3H3;1-3H;1-3H,(H,4,5);1-3H;12*1-2H3.
What are the key properties of benzene;2,2-dimethylpropane;ethane;furan;1H-imidazole;octakis(2-methylpropane);1,3-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2,4-triazine?
benzene;2,2-dimethylpropane;ethane;furan;1H-imidazole;octakis(2-methylpropane);1,3-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2,4-triazine has a molecular weight of 1914.22 g/mol, XLogP of 37.42, 3 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2,2-dimethylpropane;ethane;furan;1H-imidazole;octakis(2-methylpropane);1,3-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2,4-triazine is sourced from PubChem (CID 158601926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).