2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;ethane

C29H39N7O — CID 144912014

About 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;ethane

2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;ethane (PubChem CID 144912014) has the molecular formula C29H39N7O and a molecular weight of 501.68 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;ethane.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;ethane
• PubChem CID: 144912014
• Molecular Formula: C29H39N7O
• Molecular Weight: 501.68 g/mol
• Exact Mass: 501.32
• IUPAC Name: 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;ethane
• SMILES: CC.Cc1nc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)nn1Cc1cccc(N2CCN(C)CC2)c1
• InChI: InChI=1S/C27H33N7O.C2H6/c1-19-28-24(26-30-29-25(35-26)21-9-11-22(12-10-21)27(2,3)4)31-34(19)18-20-7-6-8-23(17-20)33-15-13-32(5)14-16-33;1-2/h6-12,17H,13-16,18H2,1-5H3;1-2H3
• InChIKey: BWGFBUYCAYKDAP-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 76.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.68
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;ethane?

The IUPAC name of 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;ethane (CID 144912014) is 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;ethane.

What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;ethane?

The canonical SMILES for 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;ethane is CC.Cc1nc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)nn1Cc1cccc(N2CCN(C)CC2)c1.

What is the InChIKey of 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;ethane?

The InChIKey is BWGFBUYCAYKDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O.C2H6/c1-19-28-24(26-30-29-25(35-26)21-9-11-22(12-10-21)27(2,3)4)31-34(19)18-20-7-6-8-23(17-20)33-15-13-32(5)14-16-33;1-2/h6-12,17H,13-16,18H2,1-5H3;1-2H3.

What are the key properties of 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;ethane?

2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;ethane has a molecular weight of 501.68 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole;ethane is sourced from PubChem (CID 144912014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).