2,4-dimethylfuran;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;bis(1,3-dimethylpyrrole);2,4-dimethylthiophene;ethane;methane;1,3,4,5-tetramethylpyrazole;3,4,5-trimethyl-1,2-oxazole;3,4,5-trimethyl-1,2-thiazole;1,3,5-trimethyl-1,2,4-triazole;1,4,5-trimethyltriazole

C89H176N18O2S2 — CID 159045832

About 2,4-dimethylfuran;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;bis(1,3-dimethylpyrrole);2,4-dimethylthiophene;ethane;methane;1,3,4,5-tetramethylpyrazole;3,4,5-trimethyl-1,2-oxazole;3,4,5-trimethyl-1,2-thiazole;1,3,5-trimethyl-1,2,4-triazole;1,4,5-trimethyltriazole

2,4-dimethylfuran;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;bis(1,3-dimethylpyrrole);2,4-dimethylthiophene;ethane;methane;1,3,4,5-tetramethylpyrazole;3,4,5-trimethyl-1,2-oxazole;3,4,5-trimethyl-1,2-thiazole;1,3,5-trimethyl-1,2,4-triazole;1,4,5-trimethyltriazole (PubChem CID 159045832) has the molecular formula C89H176N18O2S2 and a molecular weight of 1594.64 g/mol. Its IUPAC name is 2,4-dimethylfuran;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;bis(1,3-dimethylpyrrole);2,4-dimethylthiophene;ethane;methane;1,3,4,5-tetramethylpyrazole;3,4,5-trimethyl-1,2-oxazole;3,4,5-trimethyl-1,2-thiazole;1,3,5-trimethyl-1,2,4-triazole;1,4,5-trimethyltriazole.

Molecular Properties

• Compound Name: 2,4-dimethylfuran;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;bis(1,3-dimethylpyrrole);2,4-dimethylthiophene;ethane;methane;1,3,4,5-tetramethylpyrazole;3,4,5-trimethyl-1,2-oxazole;3,4,5-trimethyl-1,2-thiazole;1,3,5-trimethyl-1,2,4-triazole;1,4,5-trimethyltriazole
• PubChem CID: 159045832
• Molecular Formula: C89H176N18O2S2
• Molecular Weight: 1594.64 g/mol
• Exact Mass: 1593.37
• IUPAC Name: 2,4-dimethylfuran;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;bis(1,3-dimethylpyrrole);2,4-dimethylthiophene;ethane;methane;1,3,4,5-tetramethylpyrazole;3,4,5-trimethyl-1,2-oxazole;3,4,5-trimethyl-1,2-thiazole;1,3,5-trimethyl-1,2,4-triazole;1,4,5-trimethyltriazole
• SMILES: C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.Cc1ccn(C)c1.Cc1ccn(C)c1.Cc1ccn(C)n1.Cc1cn(C)cn1.Cc1cnn(C)c1.Cc1coc(C)c1.Cc1csc(C)c1.Cc1nc(C)n(C)n1.Cc1nn(C)c(C)c1C.Cc1nnn(C)c1C.Cc1noc(C)c1C.Cc1nsc(C)c1C
• InChI: InChI=1S/C7H12N2.C6H9NO.C6H9NS.2C6H9N.C6H8O.C6H8S.2C5H9N3.3C5H8N2.7C2H6.7CH4/c1-5-6(2)8-9(4)7(5)3;2*1-4-5(2)7-8-6(4)3;2*1-6-3-4-7(2)5-6;2*1-5-3-6(2)7-4-5;1-4-6-5(2)8(3)7-4;1-4-5(2)8(3)7-6-4;1-5-3-7(2)4-6-5;1-5-3-6-7(2)4-5;1-5-3-4-7(2)6-5;7*1-2;;;;;;;/h1-4H3;2*1-3H3;2*3-5H,1-2H3;2*3-4H,1-2H3;2*1-3H3;3*3-4H,1-2H3;7*1-2H3;7*1H4
• InChIKey: JWQGGAPTEVNMEP-UHFFFAOYSA-N
• XLogP: 26.63
• TPSA: 194.62 Ų
• H-Bond Acceptors: 22
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1594.64
LogP ≤ 5	26.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylfuran;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;bis(1,3-dimethylpyrrole);2,4-dimethylthiophene;ethane;methane;1,3,4,5-tetramethylpyrazole;3,4,5-trimethyl-1,2-oxazole;3,4,5-trimethyl-1,2-thiazole;1,3,5-trimethyl-1,2,4-triazole;1,4,5-trimethyltriazole?

The IUPAC name of 2,4-dimethylfuran;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;bis(1,3-dimethylpyrrole);2,4-dimethylthiophene;ethane;methane;1,3,4,5-tetramethylpyrazole;3,4,5-trimethyl-1,2-oxazole;3,4,5-trimethyl-1,2-thiazole;1,3,5-trimethyl-1,2,4-triazole;1,4,5-trimethyltriazole (CID 159045832) is 2,4-dimethylfuran;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;bis(1,3-dimethylpyrrole);2,4-dimethylthiophene;ethane;methane;1,3,4,5-tetramethylpyrazole;3,4,5-trimethyl-1,2-oxazole;3,4,5-trimethyl-1,2-thiazole;1,3,5-trimethyl-1,2,4-triazole;1,4,5-trimethyltriazole.

What is the SMILES notation for 2,4-dimethylfuran;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;bis(1,3-dimethylpyrrole);2,4-dimethylthiophene;ethane;methane;1,3,4,5-tetramethylpyrazole;3,4,5-trimethyl-1,2-oxazole;3,4,5-trimethyl-1,2-thiazole;1,3,5-trimethyl-1,2,4-triazole;1,4,5-trimethyltriazole?

The canonical SMILES for 2,4-dimethylfuran;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;bis(1,3-dimethylpyrrole);2,4-dimethylthiophene;ethane;methane;1,3,4,5-tetramethylpyrazole;3,4,5-trimethyl-1,2-oxazole;3,4,5-trimethyl-1,2-thiazole;1,3,5-trimethyl-1,2,4-triazole;1,4,5-trimethyltriazole is C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.Cc1ccn(C)c1.Cc1ccn(C)c1.Cc1ccn(C)n1.Cc1cn(C)cn1.Cc1cnn(C)c1.Cc1coc(C)c1.Cc1csc(C)c1.Cc1nc(C)n(C)n1.Cc1nn(C)c(C)c1C.Cc1nnn(C)c1C.Cc1noc(C)c1C.Cc1nsc(C)c1C.

What is the InChIKey of 2,4-dimethylfuran;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;bis(1,3-dimethylpyrrole);2,4-dimethylthiophene;ethane;methane;1,3,4,5-tetramethylpyrazole;3,4,5-trimethyl-1,2-oxazole;3,4,5-trimethyl-1,2-thiazole;1,3,5-trimethyl-1,2,4-triazole;1,4,5-trimethyltriazole?

The InChIKey is JWQGGAPTEVNMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C6H9NO.C6H9NS.2C6H9N.C6H8O.C6H8S.2C5H9N3.3C5H8N2.7C2H6.7CH4/c1-5-6(2)8-9(4)7(5)3;2*1-4-5(2)7-8-6(4)3;2*1-6-3-4-7(2)5-6;2*1-5-3-6(2)7-4-5;1-4-6-5(2)8(3)7-4;1-4-5(2)8(3)7-6-4;1-5-3-7(2)4-6-5;1-5-3-6-7(2)4-5;1-5-3-4-7(2)6-5;7*1-2;;;;;;;/h1-4H3;2*1-3H3;2*3-5H,1-2H3;2*3-4H,1-2H3;2*1-3H3;3*3-4H,1-2H3;7*1-2H3;7*1H4.

What are the key properties of 2,4-dimethylfuran;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;bis(1,3-dimethylpyrrole);2,4-dimethylthiophene;ethane;methane;1,3,4,5-tetramethylpyrazole;3,4,5-trimethyl-1,2-oxazole;3,4,5-trimethyl-1,2-thiazole;1,3,5-trimethyl-1,2,4-triazole;1,4,5-trimethyltriazole?

2,4-dimethylfuran;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;bis(1,3-dimethylpyrrole);2,4-dimethylthiophene;ethane;methane;1,3,4,5-tetramethylpyrazole;3,4,5-trimethyl-1,2-oxazole;3,4,5-trimethyl-1,2-thiazole;1,3,5-trimethyl-1,2,4-triazole;1,4,5-trimethyltriazole has a molecular weight of 1594.64 g/mol, XLogP of 26.63, 0 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethylfuran;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;bis(1,3-dimethylpyrrole);2,4-dimethylthiophene;ethane;methane;1,3,4,5-tetramethylpyrazole;3,4,5-trimethyl-1,2-oxazole;3,4,5-trimethyl-1,2-thiazole;1,3,5-trimethyl-1,2,4-triazole;1,4,5-trimethyltriazole is sourced from PubChem (CID 159045832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).