5-tert-butyl-3-ethyl-1,2,4-oxadiazole;5-tert-butyl-3-(2-methoxyethyl)-1,2,4-oxadiazole;5-tert-butyl-3-(methoxymethyl)-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;bis(2-tert-butyl-3H-pyrrole)

C61H103N13O7 — CID 162121144

About 5-tert-butyl-3-ethyl-1,2,4-oxadiazole;5-tert-butyl-3-(2-methoxyethyl)-1,2,4-oxadiazole;5-tert-butyl-3-(methoxymethyl)-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;bis(2-tert-butyl-3H-pyrrole)

5-tert-butyl-3-ethyl-1,2,4-oxadiazole;5-tert-butyl-3-(2-methoxyethyl)-1,2,4-oxadiazole;5-tert-butyl-3-(methoxymethyl)-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;bis(2-tert-butyl-3H-pyrrole) (PubChem CID 162121144) has the molecular formula C61H103N13O7 and a molecular weight of 1130.58 g/mol. Its IUPAC name is 5-tert-butyl-3-ethyl-1,2,4-oxadiazole;5-tert-butyl-3-(2-methoxyethyl)-1,2,4-oxadiazole;5-tert-butyl-3-(methoxymethyl)-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;bis(2-tert-butyl-3H-pyrrole).

Molecular Properties

• Compound Name: 5-tert-butyl-3-ethyl-1,2,4-oxadiazole;5-tert-butyl-3-(2-methoxyethyl)-1,2,4-oxadiazole;5-tert-butyl-3-(methoxymethyl)-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;bis(2-tert-butyl-3H-pyrrole)
• PubChem CID: 162121144
• Molecular Formula: C61H103N13O7
• Molecular Weight: 1130.58 g/mol
• Exact Mass: 1129.81
• IUPAC Name: 5-tert-butyl-3-ethyl-1,2,4-oxadiazole;5-tert-butyl-3-(2-methoxyethyl)-1,2,4-oxadiazole;5-tert-butyl-3-(methoxymethyl)-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;bis(2-tert-butyl-3H-pyrrole)
• SMILES: CC(C)(C)C1=NC=CC1.CC(C)(C)C1=NC=CC1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1ncco1.CC(C)(C)c1nnco1.CCc1noc(C(C)(C)C)n1.COCCc1noc(C(C)(C)C)n1.COCc1noc(C(C)(C)C)n1
• InChI: InChI=1S/C9H16N2O2.C8H14N2O2.C8H14N2O.2C8H13N.C7H12N2.C7H11NO.C6H10N2O/c1-9(2,3)8-10-7(11-13-8)5-6-12-4;1-8(2,3)7-9-6(5-11-4)10-12-7;1-5-6-9-7(11-10-6)8(2,3)4;2*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-8-4-5-9-6;1-6(2,3)5-8-7-4-9-5/h5-6H2,1-4H3;5H2,1-4H3;5H2,1-4H3;2*4,6H,5H2,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3;4H,1-3H3
• InChIKey: ZHKOQITVXXBJLQ-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 253.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.58
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-ethyl-1,2,4-oxadiazole;5-tert-butyl-3-(2-methoxyethyl)-1,2,4-oxadiazole;5-tert-butyl-3-(methoxymethyl)-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;bis(2-tert-butyl-3H-pyrrole)?

The IUPAC name of 5-tert-butyl-3-ethyl-1,2,4-oxadiazole;5-tert-butyl-3-(2-methoxyethyl)-1,2,4-oxadiazole;5-tert-butyl-3-(methoxymethyl)-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;bis(2-tert-butyl-3H-pyrrole) (CID 162121144) is 5-tert-butyl-3-ethyl-1,2,4-oxadiazole;5-tert-butyl-3-(2-methoxyethyl)-1,2,4-oxadiazole;5-tert-butyl-3-(methoxymethyl)-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;bis(2-tert-butyl-3H-pyrrole).

What is the SMILES notation for 5-tert-butyl-3-ethyl-1,2,4-oxadiazole;5-tert-butyl-3-(2-methoxyethyl)-1,2,4-oxadiazole;5-tert-butyl-3-(methoxymethyl)-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;bis(2-tert-butyl-3H-pyrrole)?

The canonical SMILES for 5-tert-butyl-3-ethyl-1,2,4-oxadiazole;5-tert-butyl-3-(2-methoxyethyl)-1,2,4-oxadiazole;5-tert-butyl-3-(methoxymethyl)-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;bis(2-tert-butyl-3H-pyrrole) is CC(C)(C)C1=NC=CC1.CC(C)(C)C1=NC=CC1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1ncco1.CC(C)(C)c1nnco1.CCc1noc(C(C)(C)C)n1.COCCc1noc(C(C)(C)C)n1.COCc1noc(C(C)(C)C)n1.

What is the InChIKey of 5-tert-butyl-3-ethyl-1,2,4-oxadiazole;5-tert-butyl-3-(2-methoxyethyl)-1,2,4-oxadiazole;5-tert-butyl-3-(methoxymethyl)-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;bis(2-tert-butyl-3H-pyrrole)?

The InChIKey is ZHKOQITVXXBJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2.C8H14N2O2.C8H14N2O.2C8H13N.C7H12N2.C7H11NO.C6H10N2O/c1-9(2,3)8-10-7(11-13-8)5-6-12-4;1-8(2,3)7-9-6(5-11-4)10-12-7;1-5-6-9-7(11-10-6)8(2,3)4;2*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-8-4-5-9-6;1-6(2,3)5-8-7-4-9-5/h5-6H2,1-4H3;5H2,1-4H3;5H2,1-4H3;2*4,6H,5H2,1-3H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3;4H,1-3H3.

What are the key properties of 5-tert-butyl-3-ethyl-1,2,4-oxadiazole;5-tert-butyl-3-(2-methoxyethyl)-1,2,4-oxadiazole;5-tert-butyl-3-(methoxymethyl)-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;bis(2-tert-butyl-3H-pyrrole)?

5-tert-butyl-3-ethyl-1,2,4-oxadiazole;5-tert-butyl-3-(2-methoxyethyl)-1,2,4-oxadiazole;5-tert-butyl-3-(methoxymethyl)-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;bis(2-tert-butyl-3H-pyrrole) has a molecular weight of 1130.58 g/mol, XLogP of 14.83, 6 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-ethyl-1,2,4-oxadiazole;5-tert-butyl-3-(2-methoxyethyl)-1,2,4-oxadiazole;5-tert-butyl-3-(methoxymethyl)-1,2,4-oxadiazole;2-tert-butyl-1,3,4-oxadiazole;2-tert-butyl-1,3-oxazole;4-tert-butyl-1H-pyrazole;bis(2-tert-butyl-3H-pyrrole) is sourced from PubChem (CID 162121144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).