4,5-dimethyloxadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;3-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)

C53H99N23OS2 — CID 158177886

About 4,5-dimethyloxadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;3-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)

4,5-dimethyloxadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;3-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole) (PubChem CID 158177886) has the molecular formula C53H99N23OS2 and a molecular weight of 1138.67 g/mol. Its IUPAC name is 4,5-dimethyloxadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;3-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole).

Molecular Properties

• Compound Name: 4,5-dimethyloxadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;3-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)
• PubChem CID: 158177886
• Molecular Formula: C53H99N23OS2
• Molecular Weight: 1138.67 g/mol
• Exact Mass: 1137.78
• IUPAC Name: 4,5-dimethyloxadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;3-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)
• SMILES: CC.CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cccnc1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1nnoc1C.Cc1nnsc1C.Cc1nnsc1C.Cn1ccnn1.Cn1nccn1
• InChI: InChI=1S/2C6H7N.C4H6N2O.2C4H6N2S.5C3H5N3.7C2H6/c1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;3*1-3-4(2)7-6-5-3;1-6-3-2-4-5-6;1-6-4-2-3-5-6;3*1-3-2-4-6-5-3;7*1-2/h2*2-5H,1H3;3*1-2H3;2*2-3H,1H3;3*2H,1H3,(H,4,5,6);7*1-2H3
• InChIKey: FYFJGTGVDKYRAH-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 302.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.67
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyloxadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;3-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)?

The IUPAC name of 4,5-dimethyloxadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;3-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole) (CID 158177886) is 4,5-dimethyloxadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;3-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole).

What is the SMILES notation for 4,5-dimethyloxadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;3-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)?

The canonical SMILES for 4,5-dimethyloxadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;3-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole) is CC.CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cccnc1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1nnoc1C.Cc1nnsc1C.Cc1nnsc1C.Cn1ccnn1.Cn1nccn1.

What is the InChIKey of 4,5-dimethyloxadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;3-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)?

The InChIKey is FYFJGTGVDKYRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7N.C4H6N2O.2C4H6N2S.5C3H5N3.7C2H6/c1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;3*1-3-4(2)7-6-5-3;1-6-3-2-4-5-6;1-6-4-2-3-5-6;3*1-3-2-4-6-5-3;7*1-2/h2*2-5H,1H3;3*1-2H3;2*2-3H,1H3;3*2H,1H3,(H,4,5,6);7*1-2H3.

What are the key properties of 4,5-dimethyloxadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;3-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)?

4,5-dimethyloxadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;3-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole) has a molecular weight of 1138.67 g/mol, XLogP of 12.93, 0 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethyloxadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;3-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole) is sourced from PubChem (CID 158177886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).