1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,3-dimethylpyrrole;2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;2,4-dimethyltriazole;ethane

C46H95N17 — CID 159890296

IUPAC1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,3-dimethylpyrrole;2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;2,4-dimethyltriazole;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1ccn(C)c1.Cc1ccn(C)n1.Cc1cn(C)cn1.Cc1cnn(C)c1.Cc1cnn(C)n1.Cc1ncn(C)n1.Cc1nnn(C)n1
InChIInChI=1S/C6H9N.3C5H8N2.2C4H7N3.C3H6N4.7C2H6/c1-6-3-4-7(2)5-6;1-5-3-7(2)4-6-5;1-5-3-6-7(2)4-5;1-5-3-4-7(2)6-5;1-4-5-3-7(2)6-4;1-4-3-5-7(2)6-4;1-3-4-6-7(2)5-3;7*1-2/h3-5H,1-2H3;3*3-4H,1-2H3;2*3H,1-2H3;1-2H3;7*1-2H3
InChIKeyNUQYOVQZYLMYJE-UHFFFAOYSA-N
MW886.38 g/mol
LogP10.47
Rot. Bonds

About 1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,3-dimethylpyrrole;2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;2,4-dimethyltriazole;ethane

1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,3-dimethylpyrrole;2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;2,4-dimethyltriazole;ethane (PubChem CID 159890296) has the molecular formula C46H95N17 and a molecular weight of 886.38 g/mol. Its IUPAC name is 1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,3-dimethylpyrrole;2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;2,4-dimethyltriazole;ethane.

Molecular Properties

Compound Name1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,3-dimethylpyrrole;2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;2,4-dimethyltriazole;ethane
PubChem CID159890296
Molecular FormulaC46H95N17
Molecular Weight886.38 g/mol
Exact Mass885.80
IUPAC Name1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,3-dimethylpyrrole;2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;2,4-dimethyltriazole;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1ccn(C)c1.Cc1ccn(C)n1.Cc1cn(C)cn1.Cc1cnn(C)c1.Cc1cnn(C)n1.Cc1ncn(C)n1.Cc1nnn(C)n1
InChIInChI=1S/C6H9N.3C5H8N2.2C4H7N3.C3H6N4.7C2H6/c1-6-3-4-7(2)5-6;1-5-3-7(2)4-6-5;1-5-3-6-7(2)4-5;1-5-3-4-7(2)6-5;1-4-5-3-7(2)6-4;1-4-3-5-7(2)6-4;1-3-4-6-7(2)5-3;7*1-2/h3-5H,1-2H3;3*3-4H,1-2H3;2*3H,1-2H3;1-2H3;7*1-2H3
InChIKeyNUQYOVQZYLMYJE-UHFFFAOYSA-N
XLogP10.47
TPSA163.41 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.38
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,3-dimethylpyrrole;2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;2,4-dimethyltriazole;ethane with MolForge

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Related Compounds

1,3-dimethylpyrazole;1,4-dimethylpyrazole
CID 160655475
bis(1,4-dimethylimidazole);2,5-dimethyl-4H-imidazole;bis(1,3-dimethylpyrazole);bis(1,4-dimethylpyrazole);3,5-dimethyl-4H-pyrazole;bis(2,4-dimethyl-3H-pyrrole);bis(2,5-dimethyl-3H-pyrrole);bis(3,5-dimethyl-2H-pyrrole);bis(2,5-dimethyltetrazole)
CID 158520998
bis(3,5-dimethyl-1,2,4-oxadiazole);2,4-dimethyl-1,3-oxazole;bis(1,3-dimethylpyrazole);bis(1,4-dimethylpyrazole);2,6-dimethylpyridine;bis(1,3-dimethyl-1,2,4-triazole)
CID 160602501
1,4-dimethylimidazole;1,5-dimethylimidazole;2,5-dimethyl-1,3,4-oxadiazole;3,5-dimethyl-1,2,4-oxadiazole;1,4-dimethylpiperazine;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,5-dimethylpyrazole;2,5-dimethylpyridine;1,3-dimethylpyrrolidine;1,4-dimethyltriazole
CID 159259847
1,4-dimethylpyrazole
CID 167636457
1,3-dimethyl-1,2,4-triazole;ethane
CID 142553171
2,5-dimethyltetrazole;ethane
CID 90989742
bis(2,5-dimethylpyrazine);2,6-dimethylpyrazine;bis(1,3-dimethylpyrazole);bis(1,4-dimethylpyrazole);bis(2,5-dimethylpyridine);2,6-dimethylpyridine;bis(2,4-dimethylpyrimidine);2,5-dimethylpyrimidine
CID 159061453
1,4-dimethylimidazole;hydrochloride
CID 146623882
chromium;1,3-dimethylpyrazole
CID 174318008
benzene;1,4-dimethylimidazole
CID 91025463
2,5-dimethylpyrazine;3,6-dimethylpyridazine;2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,5-dimethyltetrazole
CID 142855748

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,3-dimethylpyrrole;2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;2,4-dimethyltriazole;ethane?
The IUPAC name of 1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,3-dimethylpyrrole;2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;2,4-dimethyltriazole;ethane (CID 159890296) is 1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,3-dimethylpyrrole;2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;2,4-dimethyltriazole;ethane.
What is the SMILES notation for 1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,3-dimethylpyrrole;2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;2,4-dimethyltriazole;ethane?
The canonical SMILES for 1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,3-dimethylpyrrole;2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;2,4-dimethyltriazole;ethane is CC.CC.CC.CC.CC.CC.CC.Cc1ccn(C)c1.Cc1ccn(C)n1.Cc1cn(C)cn1.Cc1cnn(C)c1.Cc1cnn(C)n1.Cc1ncn(C)n1.Cc1nnn(C)n1.
What is the InChIKey of 1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,3-dimethylpyrrole;2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;2,4-dimethyltriazole;ethane?
The InChIKey is NUQYOVQZYLMYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N.3C5H8N2.2C4H7N3.C3H6N4.7C2H6/c1-6-3-4-7(2)5-6;1-5-3-7(2)4-6-5;1-5-3-6-7(2)4-5;1-5-3-4-7(2)6-5;1-4-5-3-7(2)6-4;1-4-3-5-7(2)6-4;1-3-4-6-7(2)5-3;7*1-2/h3-5H,1-2H3;3*3-4H,1-2H3;2*3H,1-2H3;1-2H3;7*1-2H3.
What are the key properties of 1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,3-dimethylpyrrole;2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;2,4-dimethyltriazole;ethane?
1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,3-dimethylpyrrole;2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;2,4-dimethyltriazole;ethane has a molecular weight of 886.38 g/mol, XLogP of 10.47, 0 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;1,3-dimethylpyrrole;2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;2,4-dimethyltriazole;ethane is sourced from PubChem (CID 159890296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).