3-tert-butyl-1-methyl-1,2,4-triazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-oxadiazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-thiadiazole

C55H85F6N13O8S — CID 158675568

About 3-tert-butyl-1-methyl-1,2,4-triazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-oxadiazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-thiadiazole

3-tert-butyl-1-methyl-1,2,4-triazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-oxadiazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-thiadiazole (PubChem CID 158675568) has the molecular formula C55H85F6N13O8S and a molecular weight of 1202.42 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-1,2,4-triazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-oxadiazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-thiadiazole.

Molecular Properties

• Compound Name: 3-tert-butyl-1-methyl-1,2,4-triazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-oxadiazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-thiadiazole
• PubChem CID: 158675568
• Molecular Formula: C55H85F6N13O8S
• Molecular Weight: 1202.42 g/mol
• Exact Mass: 1201.63
• IUPAC Name: 3-tert-butyl-1-methyl-1,2,4-triazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-oxadiazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-thiadiazole
• SMILES: CC(C)(C)c1ccon1.CC(C)(C)c1cnco1.CC(C)(C)c1cocn1.CC(C)(C)c1ncco1.CC(C)(C)c1ncno1.CC(C)(C)c1nonc1OC(F)(F)F.CC(C)(C)c1nsnc1OC(F)(F)F.Cn1cnc(C(C)(C)C)n1
• InChI: InChI=1S/C7H9F3N2O2.C7H9F3N2OS.C7H13N3.4C7H11NO.C6H10N2O/c2*1-6(2,3)4-5(12-14-11-4)13-7(8,9)10;1-7(2,3)6-8-5-10(4)9-6;1-7(2,3)6-4-9-5-8-6;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;1-7(2,3)6-4-5-9-8-6;1-6(2,3)5-7-4-8-9-5/h2*1-3H3;5H,1-4H3;4*4-5H,1-3H3;4H,1-3H3
• InChIKey: IELZJMDQUSYACY-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 256.91 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 2
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.42
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-1,2,4-triazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-oxadiazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-thiadiazole?

The IUPAC name of 3-tert-butyl-1-methyl-1,2,4-triazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-oxadiazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-thiadiazole (CID 158675568) is 3-tert-butyl-1-methyl-1,2,4-triazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-oxadiazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-thiadiazole.

What is the SMILES notation for 3-tert-butyl-1-methyl-1,2,4-triazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-oxadiazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-thiadiazole?

The canonical SMILES for 3-tert-butyl-1-methyl-1,2,4-triazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-oxadiazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-thiadiazole is CC(C)(C)c1ccon1.CC(C)(C)c1cnco1.CC(C)(C)c1cocn1.CC(C)(C)c1ncco1.CC(C)(C)c1ncno1.CC(C)(C)c1nonc1OC(F)(F)F.CC(C)(C)c1nsnc1OC(F)(F)F.Cn1cnc(C(C)(C)C)n1.

What is the InChIKey of 3-tert-butyl-1-methyl-1,2,4-triazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-oxadiazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-thiadiazole?

The InChIKey is IELZJMDQUSYACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O2.C7H9F3N2OS.C7H13N3.4C7H11NO.C6H10N2O/c2*1-6(2,3)4-5(12-14-11-4)13-7(8,9)10;1-7(2,3)6-8-5-10(4)9-6;1-7(2,3)6-4-9-5-8-6;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;1-7(2,3)6-4-5-9-8-6;1-6(2,3)5-7-4-8-9-5/h2*1-3H3;5H,1-4H3;4*4-5H,1-3H3;4H,1-3H3.

What are the key properties of 3-tert-butyl-1-methyl-1,2,4-triazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-oxadiazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-thiadiazole?

3-tert-butyl-1-methyl-1,2,4-triazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-oxadiazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-thiadiazole has a molecular weight of 1202.42 g/mol, XLogP of 15.37, 2 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-methyl-1,2,4-triazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-oxadiazole;3-tert-butyl-4-(trifluoromethoxy)-1,2,5-thiadiazole is sourced from PubChem (CID 158675568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).