2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;1-methyl-1,2,4-triazole

C55H95N16O2S2+3 — CID 157251083

About 2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;1-methyl-1,2,4-triazole

2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;1-methyl-1,2,4-triazole (PubChem CID 157251083) has the molecular formula C55H95N16O2S2+3 and a molecular weight of 1076.61 g/mol. Its IUPAC name is 2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;1-methyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;1-methyl-1,2,4-triazole
• PubChem CID: 157251083
• Molecular Formula: C55H95N16O2S2+3
• Molecular Weight: 1076.61 g/mol
• Exact Mass: 1075.72
• IUPAC Name: 2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;1-methyl-1,2,4-triazole
• SMILES: CC.CC.CC.CC.CC.Cc1cc[n+](C)cc1.Cc1ccc[n+](C)c1.Cc1cccc[n+]1C.Cc1ncccn1.Cc1nnc(C)o1.Cc1nnc(C)s1.Cc1nonc1C.Cc1nsnc1C.Cn1cncn1
• InChI: InChI=1S/3C7H10N.C5H6N2.2C4H6N2O.2C4H6N2S.C3H5N3.5C2H6/c1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;1-5-6-3-2-4-7-5;1-3-5-6-4(2)7-3;1-3-4(2)6-7-5-3;1-3-5-6-4(2)7-3;1-3-4(2)6-7-5-3;1-6-3-4-2-5-6;5*1-2/h3*3-6H,1-2H3;2-4H,1H3;4*1-2H3;2-3H,1H3;5*1-2H3/q3*+1
• InChIKey: BWIOJWHMPFHCSX-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 197.53 Ų
• H-Bond Acceptors: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.61
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;1-methyl-1,2,4-triazole?

The IUPAC name of 2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;1-methyl-1,2,4-triazole (CID 157251083) is 2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;1-methyl-1,2,4-triazole.

What is the SMILES notation for 2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;1-methyl-1,2,4-triazole?

The canonical SMILES for 2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;1-methyl-1,2,4-triazole is CC.CC.CC.CC.CC.Cc1cc[n+](C)cc1.Cc1ccc[n+](C)c1.Cc1cccc[n+]1C.Cc1ncccn1.Cc1nnc(C)o1.Cc1nnc(C)s1.Cc1nonc1C.Cc1nsnc1C.Cn1cncn1.

What is the InChIKey of 2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;1-methyl-1,2,4-triazole?

The InChIKey is BWIOJWHMPFHCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H10N.C5H6N2.2C4H6N2O.2C4H6N2S.C3H5N3.5C2H6/c1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;1-5-6-3-2-4-7-5;1-3-5-6-4(2)7-3;1-3-4(2)6-7-5-3;1-3-5-6-4(2)7-3;1-3-4(2)6-7-5-3;1-6-3-4-2-5-6;5*1-2/h3*3-6H,1-2H3;2-4H,1H3;4*1-2H3;2-3H,1H3;5*1-2H3/q3*+1;;;;;;;;;;;.

What are the key properties of 2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;1-methyl-1,2,4-triazole?

2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;1-methyl-1,2,4-triazole has a molecular weight of 1076.61 g/mol, XLogP of 11.87, 0 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;1-methyl-1,2,4-triazole is sourced from PubChem (CID 157251083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).