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

C53H98N26O2S3 — CID 159013257

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

bis(4,5-dimethyloxadiazole);3,5-dimethyl-1,2,4-thiadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole) (PubChem CID 159013257) has the molecular formula C53H98N26O2S3 and a molecular weight of 1227.75 g/mol. Its IUPAC name is bis(4,5-dimethyloxadiazole);3,5-dimethyl-1,2,4-thiadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole).

Molecular Properties

• Compound Name: bis(4,5-dimethyloxadiazole);3,5-dimethyl-1,2,4-thiadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)
• PubChem CID: 159013257
• Molecular Formula: C53H98N26O2S3
• Molecular Weight: 1227.75 g/mol
• Exact Mass: 1226.75
• IUPAC Name: bis(4,5-dimethyloxadiazole);3,5-dimethyl-1,2,4-thiadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)
• SMILES: CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1nnoc1C.Cc1nnoc1C.Cc1nnsc1C.Cc1nnsc1C.Cc1nsc(C)n1.Cn1ccnn1.Cn1nccn1
• InChI: InChI=1S/C6H7N.2C4H6N2O.3C4H6N2S.5C3H5N3.6C2H6/c1-6-4-2-3-5-7-6;2*1-3-4(2)7-6-5-3;1-3-5-4(2)7-6-3;2*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;6*1-2/h2-5H,1H3;5*1-2H3;2*2-3H,1H3;3*2H,1H3,(H,4,5,6);6*1-2H3
• InChIKey: JSTNHYULVOVFFD-UHFFFAOYSA-N
• XLogP: 12.35
• TPSA: 354.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.75
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

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

The IUPAC name of bis(4,5-dimethyloxadiazole);3,5-dimethyl-1,2,4-thiadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole) (CID 159013257) is bis(4,5-dimethyloxadiazole);3,5-dimethyl-1,2,4-thiadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole).

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

The canonical SMILES for bis(4,5-dimethyloxadiazole);3,5-dimethyl-1,2,4-thiadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole) is CC.CC.CC.CC.CC.CC.Cc1ccccn1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1cn[nH]n1.Cc1nnoc1C.Cc1nnoc1C.Cc1nnsc1C.Cc1nnsc1C.Cc1nsc(C)n1.Cn1ccnn1.Cn1nccn1.

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

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

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

bis(4,5-dimethyloxadiazole);3,5-dimethyl-1,2,4-thiadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole) has a molecular weight of 1227.75 g/mol, XLogP of 12.35, 0 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4,5-dimethyloxadiazole);3,5-dimethyl-1,2,4-thiadiazole;bis(4,5-dimethylthiadiazole);ethane;2-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole) is sourced from PubChem (CID 159013257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).