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

C61H107N16OS+3 — CID 157230545

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

3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methyl-1,2,4-triazole (PubChem CID 157230545) has the molecular formula C61H107N16OS+3 and a molecular weight of 1112.70 g/mol. Its IUPAC name is 3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methyl-1,2,4-triazole
• PubChem CID: 157230545
• Molecular Formula: C61H107N16OS+3
• Molecular Weight: 1112.70 g/mol
• Exact Mass: 1111.85
• IUPAC Name: 3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methyl-1,2,4-triazole
• SMILES: CC.CC.CC.CC.CC.CC.CC.Cc1cc[n+](C)cc1.Cc1ccc[n+](C)c1.Cc1cccc[n+]1C.Cc1ccncn1.Cc1cncnc1.Cc1ncccn1.Cc1nonc1C.Cc1nsnc1C.Cn1cncn1
• InChI: InChI=1S/3C7H10N.3C5H6N2.C4H6N2O.C4H6N2S.C3H5N3.7C2H6/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;1-5-2-6-4-7-3-5;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;2*1-3-4(2)6-7-5-3;1-6-3-4-2-5-6;7*1-2/h3*3-6H,1-2H3;3*2-4H,1H3;2*1-2H3;2-3H,1H3;7*1-2H3/q3*+1
• InChIKey: RJNRBXRMUUFECT-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 184.39 Ų
• H-Bond Acceptors: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.70
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methyl-1,2,4-triazole (CID 157230545) is 3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methyl-1,2,4-triazole.

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

The canonical SMILES for 3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methyl-1,2,4-triazole is CC.CC.CC.CC.CC.CC.CC.Cc1cc[n+](C)cc1.Cc1ccc[n+](C)c1.Cc1cccc[n+]1C.Cc1ccncn1.Cc1cncnc1.Cc1ncccn1.Cc1nonc1C.Cc1nsnc1C.Cn1cncn1.

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

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

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

3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methyl-1,2,4-triazole has a molecular weight of 1112.70 g/mol, XLogP of 13.65, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethyl-1,2,5-oxadiazole;1,2-dimethylpyridin-1-ium;1,3-dimethylpyridin-1-ium;1,4-dimethylpyridin-1-ium;3,4-dimethyl-1,2,5-thiadiazole;ethane;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;1-methyl-1,2,4-triazole is sourced from PubChem (CID 157230545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).