1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethane;2,4,5-trimethyl-1,3-oxazole;bis(3,4,5-trimethyl-1,2-oxazole);bis(2,4,5-trimethyl-1,3-thiazole);2,4,5-trimethyltriazole

C49H82N12O3S2 — CID 159489277

About 1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethane;2,4,5-trimethyl-1,3-oxazole;bis(3,4,5-trimethyl-1,2-oxazole);bis(2,4,5-trimethyl-1,3-thiazole);2,4,5-trimethyltriazole

1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethane;2,4,5-trimethyl-1,3-oxazole;bis(3,4,5-trimethyl-1,2-oxazole);bis(2,4,5-trimethyl-1,3-thiazole);2,4,5-trimethyltriazole (PubChem CID 159489277) has the molecular formula C49H82N12O3S2 and a molecular weight of 951.41 g/mol. Its IUPAC name is 1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethane;2,4,5-trimethyl-1,3-oxazole;bis(3,4,5-trimethyl-1,2-oxazole);bis(2,4,5-trimethyl-1,3-thiazole);2,4,5-trimethyltriazole.

Molecular Properties

• Compound Name: 1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethane;2,4,5-trimethyl-1,3-oxazole;bis(3,4,5-trimethyl-1,2-oxazole);bis(2,4,5-trimethyl-1,3-thiazole);2,4,5-trimethyltriazole
• PubChem CID: 159489277
• Molecular Formula: C49H82N12O3S2
• Molecular Weight: 951.41 g/mol
• Exact Mass: 950.61
• IUPAC Name: 1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethane;2,4,5-trimethyl-1,3-oxazole;bis(3,4,5-trimethyl-1,2-oxazole);bis(2,4,5-trimethyl-1,3-thiazole);2,4,5-trimethyltriazole
• SMILES: CC.CC.Cc1ccn(C)n1.Cc1cnn(C)c1.Cc1nc(C)c(C)o1.Cc1nc(C)c(C)s1.Cc1nc(C)c(C)s1.Cc1nn(C)nc1C.Cc1noc(C)c1C.Cc1noc(C)c1C
• InChI: InChI=1S/3C6H9NO.2C6H9NS.C5H9N3.2C5H8N2.2C2H6/c1-4-5(2)8-6(3)7-4;2*1-4-5(2)7-8-6(4)3;2*1-4-5(2)8-6(3)7-4;1-4-5(2)7-8(3)6-4;1-5-3-6-7(2)4-5;1-5-3-4-7(2)6-5;2*1-2/h6*1-3H3;2*3-4H,1-2H3;2*1-2H3
• InChIKey: LXZBIMRKXLAFIN-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 170.22 Ų
• H-Bond Acceptors: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.41
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethane;2,4,5-trimethyl-1,3-oxazole;bis(3,4,5-trimethyl-1,2-oxazole);bis(2,4,5-trimethyl-1,3-thiazole);2,4,5-trimethyltriazole?

The IUPAC name of 1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethane;2,4,5-trimethyl-1,3-oxazole;bis(3,4,5-trimethyl-1,2-oxazole);bis(2,4,5-trimethyl-1,3-thiazole);2,4,5-trimethyltriazole (CID 159489277) is 1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethane;2,4,5-trimethyl-1,3-oxazole;bis(3,4,5-trimethyl-1,2-oxazole);bis(2,4,5-trimethyl-1,3-thiazole);2,4,5-trimethyltriazole.

What is the SMILES notation for 1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethane;2,4,5-trimethyl-1,3-oxazole;bis(3,4,5-trimethyl-1,2-oxazole);bis(2,4,5-trimethyl-1,3-thiazole);2,4,5-trimethyltriazole?

The canonical SMILES for 1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethane;2,4,5-trimethyl-1,3-oxazole;bis(3,4,5-trimethyl-1,2-oxazole);bis(2,4,5-trimethyl-1,3-thiazole);2,4,5-trimethyltriazole is CC.CC.Cc1ccn(C)n1.Cc1cnn(C)c1.Cc1nc(C)c(C)o1.Cc1nc(C)c(C)s1.Cc1nc(C)c(C)s1.Cc1nn(C)nc1C.Cc1noc(C)c1C.Cc1noc(C)c1C.

What is the InChIKey of 1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethane;2,4,5-trimethyl-1,3-oxazole;bis(3,4,5-trimethyl-1,2-oxazole);bis(2,4,5-trimethyl-1,3-thiazole);2,4,5-trimethyltriazole?

The InChIKey is LXZBIMRKXLAFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H9NO.2C6H9NS.C5H9N3.2C5H8N2.2C2H6/c1-4-5(2)8-6(3)7-4;2*1-4-5(2)7-8-6(4)3;2*1-4-5(2)8-6(3)7-4;1-4-5(2)7-8(3)6-4;1-5-3-6-7(2)4-5;1-5-3-4-7(2)6-5;2*1-2/h6*1-3H3;2*3-4H,1-2H3;2*1-2H3.

What are the key properties of 1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethane;2,4,5-trimethyl-1,3-oxazole;bis(3,4,5-trimethyl-1,2-oxazole);bis(2,4,5-trimethyl-1,3-thiazole);2,4,5-trimethyltriazole?

1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethane;2,4,5-trimethyl-1,3-oxazole;bis(3,4,5-trimethyl-1,2-oxazole);bis(2,4,5-trimethyl-1,3-thiazole);2,4,5-trimethyltriazole has a molecular weight of 951.41 g/mol, XLogP of 12.88, 0 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethylpyrazole;1,4-dimethylpyrazole;ethane;2,4,5-trimethyl-1,3-oxazole;bis(3,4,5-trimethyl-1,2-oxazole);bis(2,4,5-trimethyl-1,3-thiazole);2,4,5-trimethyltriazole is sourced from PubChem (CID 159489277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).