4-tert-butyl-5-methylthiadiazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;tris(4-tert-butyl-2H-triazole);ethane

C104H192N22S — CID 157077569

About 4-tert-butyl-5-methylthiadiazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;tris(4-tert-butyl-2H-triazole);ethane

4-tert-butyl-5-methylthiadiazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;tris(4-tert-butyl-2H-triazole);ethane (PubChem CID 157077569) has the molecular formula C104H192N22S and a molecular weight of 1782.90 g/mol. Its IUPAC name is 4-tert-butyl-5-methylthiadiazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;tris(4-tert-butyl-2H-triazole);ethane.

Molecular Properties

• Compound Name: 4-tert-butyl-5-methylthiadiazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;tris(4-tert-butyl-2H-triazole);ethane
• PubChem CID: 157077569
• Molecular Formula: C104H192N22S
• Molecular Weight: 1782.90 g/mol
• Exact Mass: 1781.54
• IUPAC Name: 4-tert-butyl-5-methylthiadiazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;tris(4-tert-butyl-2H-triazole);ethane
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CC(C)(C)c1ccnnc1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1ncccn1.Cc1snnc1C(C)(C)C
• InChI: InChI=1S/3C9H13N.4C8H12N2.C7H12N2S.3C6H11N3.10C2H6/c1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-4-5-9-10-6-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;1-5-6(7(2,3)4)8-9-10-5;3*1-6(2,3)5-4-7-9-8-5;10*1-2/h3*4-7H,1-3H3;4*4-6H,1-3H3;1-4H3;3*4H,1-3H3,(H,7,8,9);10*1-2H3
• InChIKey: ADDNVEFPQLGXEY-UHFFFAOYSA-N
• XLogP: 29.95
• TPSA: 292.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1782.90
LogP ≤ 5	29.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-methylthiadiazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;tris(4-tert-butyl-2H-triazole);ethane?

The IUPAC name of 4-tert-butyl-5-methylthiadiazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;tris(4-tert-butyl-2H-triazole);ethane (CID 157077569) is 4-tert-butyl-5-methylthiadiazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;tris(4-tert-butyl-2H-triazole);ethane.

What is the SMILES notation for 4-tert-butyl-5-methylthiadiazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;tris(4-tert-butyl-2H-triazole);ethane?

The canonical SMILES for 4-tert-butyl-5-methylthiadiazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;tris(4-tert-butyl-2H-triazole);ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CC(C)(C)c1ccnnc1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1ncccn1.Cc1snnc1C(C)(C)C.

What is the InChIKey of 4-tert-butyl-5-methylthiadiazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;tris(4-tert-butyl-2H-triazole);ethane?

The InChIKey is ADDNVEFPQLGXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H13N.4C8H12N2.C7H12N2S.3C6H11N3.10C2H6/c1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-4-5-9-10-6-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;1-5-6(7(2,3)4)8-9-10-5;3*1-6(2,3)5-4-7-9-8-5;10*1-2/h3*4-7H,1-3H3;4*4-6H,1-3H3;1-4H3;3*4H,1-3H3,(H,7,8,9);10*1-2H3.

What are the key properties of 4-tert-butyl-5-methylthiadiazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;tris(4-tert-butyl-2H-triazole);ethane?

4-tert-butyl-5-methylthiadiazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;tris(4-tert-butyl-2H-triazole);ethane has a molecular weight of 1782.90 g/mol, XLogP of 29.95, 0 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-5-methylthiadiazole;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;tris(4-tert-butyl-2H-triazole);ethane is sourced from PubChem (CID 157077569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).