bis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)

C53H96N20O2S2 — CID 160677803

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

bis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole) (PubChem CID 160677803) has the molecular formula C53H96N20O2S2 and a molecular weight of 1109.62 g/mol. Its IUPAC name is bis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole).

Molecular Properties

• Compound Name: bis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)
• PubChem CID: 160677803
• Molecular Formula: C53H96N20O2S2
• Molecular Weight: 1109.62 g/mol
• Exact Mass: 1108.75
• IUPAC Name: bis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);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.Cc1ncoc1C.Cc1ncoc1C.Cc1ncsc1C.Cc1ncsc1C.Cn1ccnn1.Cn1nccn1
• InChI: InChI=1S/C6H7N.2C5H7NO.2C5H7NS.5C3H5N3.6C2H6/c1-6-4-2-3-5-7-6;4*1-4-5(2)7-3-6-4;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;4*3H,1-2H3;2*2-3H,1H3;3*2H,1H3,(H,4,5,6);6*1-2H3
• InChIKey: RNTDBWCABIWJPO-UHFFFAOYSA-N
• XLogP: 13.62
• TPSA: 276.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.62
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

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

The IUPAC name of bis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole) (CID 160677803) is bis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole).

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

The canonical SMILES for bis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);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.Cc1ncoc1C.Cc1ncoc1C.Cc1ncsc1C.Cc1ncsc1C.Cn1ccnn1.Cn1nccn1.

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

The InChIKey is RNTDBWCABIWJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.2C5H7NO.2C5H7NS.5C3H5N3.6C2H6/c1-6-4-2-3-5-7-6;4*1-4-5(2)7-3-6-4;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;4*3H,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-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole)?

bis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole) has a molecular weight of 1109.62 g/mol, XLogP of 13.62, 0 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4,5-dimethyl-1,3-oxazole);bis(4,5-dimethyl-1,3-thiazole);ethane;2-methylpyridine;1-methyltriazole;2-methyltriazole;tris(4-methyl-2H-triazole) is sourced from PubChem (CID 160677803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).