benzene;ethane;1H-imidazole;2H-imidazole;decakis(2-methylpropane);pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole

C97H201N19 — CID 159596098

IUPACbenzene;ethane;1H-imidazole;2H-imidazole;decakis(2-methylpropane);pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole
SMILESC1=NCN=C1.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.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnncn1.c1nc[nH]n1
InChIInChI=1S/C6H6.C5H5N.3C4H4N2.10C4H10.C3H3N3.3C3H4N2.C2H3N3.10C2H6/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;10*1-4(2)3;1-2-5-6-3-4-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;10*1-2/h1-6H;1-5H;3*1-4H;10*4H,1-3H3;1-3H;1-2H,3H2;2*1-3H,(H,4,5);1-2H,(H,3,4,5);10*1-2H3
InChIKeyMKVZYBBMJGAXPH-UHFFFAOYSA-N
MW1633.81 g/mol
LogP31.68
Rot. Bonds

About benzene;ethane;1H-imidazole;2H-imidazole;decakis(2-methylpropane);pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole

benzene;ethane;1H-imidazole;2H-imidazole;decakis(2-methylpropane);pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole (PubChem CID 159596098) has the molecular formula C97H201N19 and a molecular weight of 1633.81 g/mol. Its IUPAC name is benzene;ethane;1H-imidazole;2H-imidazole;decakis(2-methylpropane);pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole.

Molecular Properties

Compound Namebenzene;ethane;1H-imidazole;2H-imidazole;decakis(2-methylpropane);pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole
PubChem CID159596098
Molecular FormulaC97H201N19
Molecular Weight1633.81 g/mol
Exact Mass1632.63
IUPAC Namebenzene;ethane;1H-imidazole;2H-imidazole;decakis(2-methylpropane);pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole
SMILESC1=NCN=C1.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.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnncn1.c1nc[nH]n1
InChIInChI=1S/C6H6.C5H5N.3C4H4N2.10C4H10.C3H3N3.3C3H4N2.C2H3N3.10C2H6/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;10*1-4(2)3;1-2-5-6-3-4-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;10*1-2/h1-6H;1-5H;3*1-4H;10*4H,1-3H3;1-3H;1-2H,3H2;2*1-3H,(H,4,5);1-2H,(H,3,4,5);10*1-2H3
InChIKeyMKVZYBBMJGAXPH-UHFFFAOYSA-N
XLogP31.68
TPSA252.55 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001633.81
LogP ≤ 531.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze benzene;ethane;1H-imidazole;2H-imidazole;decakis(2-methylpropane);pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole with MolForge

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Related Compounds

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
1H-imidazole;piperidine;1H-pyrazole;pyridine;pyrimidine;pyrrolidine
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1H-imidazole;methane;1H-pyrazole;1H-pyrrole;bis(1H-1,2,4-triazole);2H-triazole
CID 160932307
1H-imidazole;1H-1,2,4-triazole
CID 22376974
1H-imidazole;1H-pyrazole
CID 22923667
cyclopenta-1,3-diene;ethane;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;triazine;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;2H-triazole
CID 161254400
1H-imidazole;7H-purine;1H-pyrazole;pyridine;bis(2H-tetrazole);1H-1,2,4-triazole
CID 162063126
benzene;cyclohexane;ethane;pyrazine;pyridazine;tris(pyridine);bis(pyrimidine);bis(1,2,4-triazine);1,3,5-triazine
CID 160967771
benzene;ethane;methane;hexakis(2-methylpropane);pyrazine;pyridazine;pyridine;pyrimidine;1,3,5-triazine
CID 158402451
1H-imidazole;pyridine;2H-tetrazole;1,3,4-thiadiazole;1H-1,2,4-triazole
CID 162045783
4,5-dihydro-1H-imidazole;4,5-dihydro-1H-pyrazole;2,3-dihydro-1H-pyrrole;2,5-dihydro-1H-pyrrole;ethane;1H-imidazole;imidazolidine;methane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole
CID 157449686
4,5-dimethyl-1H-pyrazole;1H-imidazole;1H-pyrazole;1H-1,2,4-triazole;2H-triazole
CID 158490207

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;1H-imidazole;2H-imidazole;decakis(2-methylpropane);pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole?
The IUPAC name of 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) is benzene;ethane;1H-imidazole;2H-imidazole;decakis(2-methylpropane);pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole.
What is the SMILES notation for benzene;ethane;1H-imidazole;2H-imidazole;decakis(2-methylpropane);pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole?
The canonical SMILES for benzene;ethane;1H-imidazole;2H-imidazole;decakis(2-methylpropane);pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole is C1=NCN=C1.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.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnncn1.c1nc[nH]n1.
What is the InChIKey of benzene;ethane;1H-imidazole;2H-imidazole;decakis(2-methylpropane);pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole?
The InChIKey is MKVZYBBMJGAXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H5N.3C4H4N2.10C4H10.C3H3N3.3C3H4N2.C2H3N3.10C2H6/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;10*1-4(2)3;1-2-5-6-3-4-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1;10*1-2/h1-6H;1-5H;3*1-4H;10*4H,1-3H3;1-3H;1-2H,3H2;2*1-3H,(H,4,5);1-2H,(H,3,4,5);10*1-2H3.
What are the key properties of benzene;ethane;1H-imidazole;2H-imidazole;decakis(2-methylpropane);pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole?
benzene;ethane;1H-imidazole;2H-imidazole;decakis(2-methylpropane);pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole has a molecular weight of 1633.81 g/mol, XLogP of 31.68, 0 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;1H-imidazole;2H-imidazole;decakis(2-methylpropane);pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2,4-triazine;1H-1,2,4-triazole is sourced from PubChem (CID 159596098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).