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

C27H33N7O — CID 86711898

IUPAC2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole
SMILESCc1nc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)nn1Cc1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C27H33N7O/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/h6-12,17H,13-16,18H2,1-5H3
InChIKeyIDWROSRDUMDPMX-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.40
Rot. Bonds5

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

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 (PubChem CID 86711898) has the molecular formula C27H33N7O and a molecular weight of 471.61 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.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole
PubChem CID86711898
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name2-(4-tert-butylphenyl)-5-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3,4-oxadiazole
SMILESCc1nc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)nn1Cc1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C27H33N7O/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/h6-12,17H,13-16,18H2,1-5H3
InChIKeyIDWROSRDUMDPMX-UHFFFAOYSA-N
XLogP4.40
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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?
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 (CID 86711898) 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.
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?
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 is 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?
The InChIKey is IDWROSRDUMDPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O/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/h6-12,17H,13-16,18H2,1-5H3.
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?
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 has a molecular weight of 471.61 g/mol, XLogP of 4.40, 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 is sourced from PubChem (CID 86711898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).