4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-3H-1,2,4-triazole;methane

C37H65N9 — CID 159470342

About 4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-3H-1,2,4-triazole;methane

4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-3H-1,2,4-triazole;methane (PubChem CID 159470342) has the molecular formula C37H65N9 and a molecular weight of 635.99 g/mol. Its IUPAC name is 4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-3H-1,2,4-triazole;methane.

Molecular Properties

• Compound Name: 4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-3H-1,2,4-triazole;methane
• PubChem CID: 159470342
• Molecular Formula: C37H65N9
• Molecular Weight: 635.99 g/mol
• Exact Mass: 635.54
• IUPAC Name: 4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-3H-1,2,4-triazole;methane
• SMILES: C.CC(C)(C)C1=CCC=N1.CC(C)(C)C1=CCN=C1.CC(C)(C)C1=NCC=C1.CC(C)(C)C1=NCN=N1.CC(C)(C)c1cn[nH]n1
• InChI: InChI=1S/3C8H13N.2C6H11N3.CH4/c1-8(2,3)7-4-5-9-6-7;2*1-8(2,3)7-5-4-6-9-7;1-6(2,3)5-7-4-8-9-5;1-6(2,3)5-4-7-9-8-5;/h4,6H,5H2,1-3H3;5-6H,4H2,1-3H3;4-5H,6H2,1-3H3;4H2,1-3H3;4H,1-3H3,(H,7,8,9);1H4
• InChIKey: LVSJZCXBEIXBGZ-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 115.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.99
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-3H-1,2,4-triazole;methane?

The IUPAC name of 4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-3H-1,2,4-triazole;methane (CID 159470342) is 4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-3H-1,2,4-triazole;methane.

What is the SMILES notation for 4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-3H-1,2,4-triazole;methane?

The canonical SMILES for 4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-3H-1,2,4-triazole;methane is C.CC(C)(C)C1=CCC=N1.CC(C)(C)C1=CCN=C1.CC(C)(C)C1=NCC=C1.CC(C)(C)C1=NCN=N1.CC(C)(C)c1cn[nH]n1.

What is the InChIKey of 4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-3H-1,2,4-triazole;methane?

The InChIKey is LVSJZCXBEIXBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H13N.2C6H11N3.CH4/c1-8(2,3)7-4-5-9-6-7;2*1-8(2,3)7-5-4-6-9-7;1-6(2,3)5-7-4-8-9-5;1-6(2,3)5-4-7-9-8-5;/h4,6H,5H2,1-3H3;5-6H,4H2,1-3H3;4-5H,6H2,1-3H3;4H2,1-3H3;4H,1-3H3,(H,7,8,9);1H4.

What are the key properties of 4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-3H-1,2,4-triazole;methane?

4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-3H-1,2,4-triazole;methane has a molecular weight of 635.99 g/mol, XLogP of 10.07, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-3H-1,2,4-triazole;methane is sourced from PubChem (CID 159470342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).