bis(3,5-dimethyl-1,2,4-oxadiazole);bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole)

C55H99N27O4S3 — CID 158269923

About bis(3,5-dimethyl-1,2,4-oxadiazole);bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole)

bis(3,5-dimethyl-1,2,4-oxadiazole);bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole) (PubChem CID 158269923) has the molecular formula C55H99N27O4S3 and a molecular weight of 1298.78 g/mol. Its IUPAC name is bis(3,5-dimethyl-1,2,4-oxadiazole);bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole).

Molecular Properties

• Compound Name: bis(3,5-dimethyl-1,2,4-oxadiazole);bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole)
• PubChem CID: 158269923
• Molecular Formula: C55H99N27O4S3
• Molecular Weight: 1298.78 g/mol
• Exact Mass: 1297.75
• IUPAC Name: bis(3,5-dimethyl-1,2,4-oxadiazole);bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole)
• SMILES: CC.CC.CC.CC.CC.Cc1ncn[nH]1.Cc1ncn[nH]1.Cc1ncn[nH]1.Cc1ncoc1C.Cc1ncoc1C.Cc1nnc(C)s1.Cc1noc(C)n1.Cc1noc(C)n1.Cc1nsc(C)n1.Cc1nsc(C)n1.Cn1cncn1.Cn1cnnc1
• InChI: InChI=1S/2C5H7NO.2C4H6N2O.3C4H6N2S.5C3H5N3.5C2H6/c2*1-4-5(2)7-3-6-4;2*1-3-5-4(2)7-6-3;1-3-5-6-4(2)7-3;2*1-3-5-4(2)7-6-3;1-6-2-4-5-3-6;1-6-3-4-2-5-6;3*1-3-4-2-5-6-3;5*1-2/h2*3H,1-2H3;5*1-2H3;2*2-3H,1H3;3*2H,1H3,(H,4,5,6);5*1-2H3
• InChIKey: GIXCNHFVIDTOMT-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 393.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.78
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

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

The IUPAC name of bis(3,5-dimethyl-1,2,4-oxadiazole);bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole) (CID 158269923) is bis(3,5-dimethyl-1,2,4-oxadiazole);bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole).

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

The canonical SMILES for bis(3,5-dimethyl-1,2,4-oxadiazole);bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole) is CC.CC.CC.CC.CC.Cc1ncn[nH]1.Cc1ncn[nH]1.Cc1ncn[nH]1.Cc1ncoc1C.Cc1ncoc1C.Cc1nnc(C)s1.Cc1noc(C)n1.Cc1noc(C)n1.Cc1nsc(C)n1.Cc1nsc(C)n1.Cn1cncn1.Cn1cnnc1.

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

The InChIKey is GIXCNHFVIDTOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H7NO.2C4H6N2O.3C4H6N2S.5C3H5N3.5C2H6/c2*1-4-5(2)7-3-6-4;2*1-3-5-4(2)7-6-3;1-3-5-6-4(2)7-3;2*1-3-5-4(2)7-6-3;1-6-2-4-5-3-6;1-6-3-4-2-5-6;3*1-3-4-2-5-6-3;5*1-2/h2*3H,1-2H3;5*1-2H3;2*2-3H,1H3;3*2H,1H3,(H,4,5,6);5*1-2H3.

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

bis(3,5-dimethyl-1,2,4-oxadiazole);bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole) has a molecular weight of 1298.78 g/mol, XLogP of 12.52, 0 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3,5-dimethyl-1,2,4-oxadiazole);bis(4,5-dimethyl-1,3-oxazole);2,5-dimethyl-1,3,4-thiadiazole;bis(3,5-dimethyl-1,2,4-thiadiazole);ethane;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;tris(5-methyl-1H-1,2,4-triazole) is sourced from PubChem (CID 158269923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).