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

C55H91N21O4S4+2 — CID 159567446

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

2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;1-methyl-1,2,4-triazole (PubChem CID 159567446) has the molecular formula C55H91N21O4S4+2 and a molecular weight of 1238.74 g/mol. Its IUPAC name is 2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;1-methyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;1-methyl-1,2,4-triazole
• PubChem CID: 159567446
• Molecular Formula: C55H91N21O4S4+2
• Molecular Weight: 1238.74 g/mol
• Exact Mass: 1237.64
• IUPAC Name: 2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;1-methyl-1,2,4-triazole
• SMILES: CC.CC.CC.Cc1ccc[n+](C)c1.Cc1cccc[n+]1C.Cc1nnc(C)o1.Cc1nnc(C)s1.Cc1noc(C)n1.Cc1noc(C)n1.Cc1nonc1C.Cc1nsc(C)n1.Cc1nsc(C)n1.Cc1nsnc1C.Cn1cncn1
• InChI: InChI=1S/2C7H10N.4C4H6N2O.4C4H6N2S.C3H5N3.3C2H6/c1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;1-3-5-6-4(2)7-3;2*1-3-5-4(2)7-6-3;1-3-4(2)6-7-5-3;1-3-5-6-4(2)7-3;2*1-3-5-4(2)7-6-3;1-3-4(2)6-7-5-3;1-6-3-4-2-5-6;3*1-2/h2*3-6H,1-2H3;8*1-2H3;2-3H,1H3;3*1-2H3/q2*+1
• InChIKey: IWZIUFKJQMZGBQ-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 297.27 Ų
• H-Bond Acceptors: 27
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.74
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

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;bis(3,5-dimethyl-1,2,4-oxadiazole);1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;1-methyl-1,2,4-triazole?

The IUPAC name of 2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;1-methyl-1,2,4-triazole (CID 159567446) is 2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;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;bis(3,5-dimethyl-1,2,4-oxadiazole);1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;1-methyl-1,2,4-triazole?

The canonical SMILES for 2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;1-methyl-1,2,4-triazole is CC.CC.CC.Cc1ccc[n+](C)c1.Cc1cccc[n+]1C.Cc1nnc(C)o1.Cc1nnc(C)s1.Cc1noc(C)n1.Cc1noc(C)n1.Cc1nonc1C.Cc1nsc(C)n1.Cc1nsc(C)n1.Cc1nsnc1C.Cn1cncn1.

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

The InChIKey is IWZIUFKJQMZGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H10N.4C4H6N2O.4C4H6N2S.C3H5N3.3C2H6/c1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;1-3-5-6-4(2)7-3;2*1-3-5-4(2)7-6-3;1-3-4(2)6-7-5-3;1-3-5-6-4(2)7-3;2*1-3-5-4(2)7-6-3;1-3-4(2)6-7-5-3;1-6-3-4-2-5-6;3*1-2/h2*3-6H,1-2H3;8*1-2H3;2-3H,1H3;3*1-2H3/q2*+1;;;;;;;;;;;;.

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

2,5-dimethyl-1,3,4-oxadiazole;3,4-dimethyl-1,2,5-oxadiazole;bis(3,5-dimethyl-1,2,4-oxadiazole);1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;1-methyl-1,2,4-triazole has a molecular weight of 1238.74 g/mol, XLogP of 11.90, 0 rotatable bonds, 0 hydrogen bond donors, and 27 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;bis(3,5-dimethyl-1,2,4-oxadiazole);1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;2,5-dimethyl-1,3,4-thiadiazole;3,4-dimethyl-1,2,5-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;1-methyl-1,2,4-triazole is sourced from PubChem (CID 159567446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).