benzene;ethane;1H-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;2H-triazole

C114H238N22OS — CID 160781897

IUPACbenzene;ethane;1H-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;2H-triazole
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)C.CC(C)C.CC(C)C.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1cnsc1.c1nc[nH]n1
InChIInChI=1S/C6H6.C5H5N.3C4H4N2.12C4H10.C3H3N3.2C3H4N2.C3H3NO.C3H3NS.2C2H3N3.12C2H6/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;12*1-4(2)3;1-2-5-6-3-4-1;1-2-5-3-4-1;3*1-2-4-5-3-1;1-3-2-5-4-1;1-2-4-5-3-1;12*1-2/h1-6H;1-5H;3*1-4H;12*4H,1-3H3;1-3H;2*1-3H,(H,4,5);2*1-3H;2*1-2H,(H,3,4,5);12*1-2H3
InChIKeySAROKTJJPJAUTO-UHFFFAOYSA-N
MW1965.38 g/mol
LogP38.58
Rot. Bonds

About benzene;ethane;1H-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;2H-triazole

benzene;ethane;1H-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;2H-triazole (PubChem CID 160781897) has the molecular formula C114H238N22OS and a molecular weight of 1965.38 g/mol. Its IUPAC name is benzene;ethane;1H-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;2H-triazole.

Molecular Properties

Compound Namebenzene;ethane;1H-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;2H-triazole
PubChem CID160781897
Molecular FormulaC114H238N22OS
Molecular Weight1965.38 g/mol
Exact Mass1963.90
IUPAC Namebenzene;ethane;1H-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;2H-triazole
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)C.CC(C)C.CC(C)C.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1cnsc1.c1nc[nH]n1
InChIInChI=1S/C6H6.C5H5N.3C4H4N2.12C4H10.C3H3N3.2C3H4N2.C3H3NO.C3H3NS.2C2H3N3.12C2H6/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;12*1-4(2)3;1-2-5-6-3-4-1;1-2-5-3-4-1;3*1-2-4-5-3-1;1-3-2-5-4-1;1-2-4-5-3-1;12*1-2/h1-6H;1-5H;3*1-4H;12*4H,1-3H3;1-3H;2*1-3H,(H,4,5);2*1-3H;2*1-2H,(H,3,4,5);12*1-2H3
InChIKeySAROKTJJPJAUTO-UHFFFAOYSA-N
XLogP38.58
TPSA308.32 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001965.38
LogP ≤ 538.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze benzene;ethane;1H-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;2H-triazole with MolForge

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Related Compounds

benzene;ethane;1H-imidazole;2H-imidazole;decakis(2-methylpropane);pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole
CID 159596098
ethane;furan;1H-imidazole;1H-indole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 159493713
benzene;furan;1H-imidazole;1-methylpyrrole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyrimidine;1H-pyrrole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 158407514
1H-imidazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 158351390
furan;1H-imidazole;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 157308323
furan;1H-imidazole;oxatriazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene
CID 158609169
benzene;furan;1H-imidazole;isoquinoline;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole
CID 160805940
ethane;furan;1H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 157084765
1H-imidazole;methane;1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);2H-triazole
CID 160932307
benzene;1,3-diazinan-2-one;1H-imidazole;imidazolidin-2-one;1,3,4-oxadiazole;1,3-oxazinan-2-one;1,2-oxazole;1,3-oxazole;1,3-oxazolidin-2-one;piperidin-2-one;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidin-2-one;2H-tetrazole;1,3,4-thiadiazole;1,2,5-thiadiazolidine 1,1-dioxide;bis(thiazinane 1,1-dioxide);1,2-thiazole;1,3-thiazole;1,2-thiazolidine 1,1-dioxide;1H-1,2,4-triazole;2H-triazole
CID 160852332
1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;2H-triazole
CID 161092012
ethane;furan;1H-imidazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1,3-thiazole;2H-triazole
CID 169426511

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;1H-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;2H-triazole?
The IUPAC name of benzene;ethane;1H-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;2H-triazole (CID 160781897) is benzene;ethane;1H-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;2H-triazole.
What is the SMILES notation for benzene;ethane;1H-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;2H-triazole?
The canonical SMILES for benzene;ethane;1H-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;2H-triazole 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)C.CC(C)C.CC(C)C.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1cnsc1.c1nc[nH]n1.
What is the InChIKey of benzene;ethane;1H-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;2H-triazole?
The InChIKey is SAROKTJJPJAUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H5N.3C4H4N2.12C4H10.C3H3N3.2C3H4N2.C3H3NO.C3H3NS.2C2H3N3.12C2H6/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;12*1-4(2)3;1-2-5-6-3-4-1;1-2-5-3-4-1;3*1-2-4-5-3-1;1-3-2-5-4-1;1-2-4-5-3-1;12*1-2/h1-6H;1-5H;3*1-4H;12*4H,1-3H3;1-3H;2*1-3H,(H,4,5);2*1-3H;2*1-2H,(H,3,4,5);12*1-2H3.
What are the key properties of benzene;ethane;1H-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;2H-triazole?
benzene;ethane;1H-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;2H-triazole has a molecular weight of 1965.38 g/mol, XLogP of 38.58, 0 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;1H-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;2H-triazole is sourced from PubChem (CID 160781897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).