3-tert-butyl-2,5-dihydro-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1,3,4-thiadiazole

C52H87N13O6S — CID 160550069

About 3-tert-butyl-2,5-dihydro-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1,3,4-thiadiazole

3-tert-butyl-2,5-dihydro-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1,3,4-thiadiazole (PubChem CID 160550069) has the molecular formula C52H87N13O6S and a molecular weight of 1022.42 g/mol. Its IUPAC name is 3-tert-butyl-2,5-dihydro-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 3-tert-butyl-2,5-dihydro-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1,3,4-thiadiazole
• PubChem CID: 160550069
• Molecular Formula: C52H87N13O6S
• Molecular Weight: 1022.42 g/mol
• Exact Mass: 1021.66
• IUPAC Name: 3-tert-butyl-2,5-dihydro-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1,3,4-thiadiazole
• SMILES: CC(C)(C)C1=NCON1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cnco1.CC(C)(C)c1cocn1.CC(C)(C)c1ncco1.CC(C)(C)c1ncno1.CC(C)(C)c1nnco1.CC(C)(C)c1nncs1
• InChI: InChI=1S/C7H12N2.3C7H11NO.C6H10N2O.C6H12N2O.C6H10N2O.C6H10N2S/c1-7(2,3)6-4-8-9-5-6;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;1-6(2,3)5-8-7-4-9-5;1-6(2,3)5-7-4-9-8-5;1-6(2,3)5-7-4-8-9-5;1-6(2,3)5-8-7-4-9-5/h4-5H,1-3H3,(H,8,9);3*4-5H,1-3H3;4H,1-3H3;4H2,1-3H3,(H,7,8);2*4H,1-3H3
• InChIKey: QXYGLBOZFVOJND-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 244.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.42
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,5-dihydro-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1,3,4-thiadiazole?

The IUPAC name of 3-tert-butyl-2,5-dihydro-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1,3,4-thiadiazole (CID 160550069) is 3-tert-butyl-2,5-dihydro-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1,3,4-thiadiazole.

What is the SMILES notation for 3-tert-butyl-2,5-dihydro-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1,3,4-thiadiazole?

The canonical SMILES for 3-tert-butyl-2,5-dihydro-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1,3,4-thiadiazole is CC(C)(C)C1=NCON1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cnco1.CC(C)(C)c1cocn1.CC(C)(C)c1ncco1.CC(C)(C)c1ncno1.CC(C)(C)c1nnco1.CC(C)(C)c1nncs1.

What is the InChIKey of 3-tert-butyl-2,5-dihydro-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1,3,4-thiadiazole?

The InChIKey is QXYGLBOZFVOJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.3C7H11NO.C6H10N2O.C6H12N2O.C6H10N2O.C6H10N2S/c1-7(2,3)6-4-8-9-5-6;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;1-6(2,3)5-8-7-4-9-5;1-6(2,3)5-7-4-9-8-5;1-6(2,3)5-7-4-8-9-5;1-6(2,3)5-8-7-4-9-5/h4-5H,1-3H3,(H,8,9);3*4-5H,1-3H3;4H,1-3H3;4H2,1-3H3,(H,7,8);2*4H,1-3H3.

What are the key properties of 3-tert-butyl-2,5-dihydro-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1,3,4-thiadiazole?

3-tert-butyl-2,5-dihydro-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1,3,4-thiadiazole has a molecular weight of 1022.42 g/mol, XLogP of 13.12, 0 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-2,5-dihydro-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;5-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;2-tert-butyl-1,3,4-thiadiazole is sourced from PubChem (CID 160550069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).