1-benzyl-4-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperazine

C25H33N5 — CID 154929628

IUPAC1-benzyl-4-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperazine
SMILESCn1nc(CN2CCN(Cc3ccccc3)CC2)nc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H33N5/c1-25(2,3)22-12-10-21(11-13-22)24-26-23(27-28(24)4)19-30-16-14-29(15-17-30)18-20-8-6-5-7-9-20/h5-13H,14-19H2,1-4H3
InChIKeyZIRGUXYFXQDKPH-UHFFFAOYSA-N
MW403.57 g/mol
LogP4.10
Rot. Bonds5

About 1-benzyl-4-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperazine

1-benzyl-4-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperazine (PubChem CID 154929628) has the molecular formula C25H33N5 and a molecular weight of 403.57 g/mol. Its IUPAC name is 1-benzyl-4-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperazine
PubChem CID154929628
Molecular FormulaC25H33N5
Molecular Weight403.57 g/mol
Exact Mass403.27
IUPAC Name1-benzyl-4-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperazine
SMILESCn1nc(CN2CCN(Cc3ccccc3)CC2)nc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H33N5/c1-25(2,3)22-12-10-21(11-13-22)24-26-23(27-28(24)4)19-30-16-14-29(15-17-30)18-20-8-6-5-7-9-20/h5-13H,14-19H2,1-4H3
InChIKeyZIRGUXYFXQDKPH-UHFFFAOYSA-N
XLogP4.10
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperazine?
The IUPAC name of 1-benzyl-4-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperazine (CID 154929628) is 1-benzyl-4-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperazine is Cn1nc(CN2CCN(Cc3ccccc3)CC2)nc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-benzyl-4-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperazine?
The InChIKey is ZIRGUXYFXQDKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5/c1-25(2,3)22-12-10-21(11-13-22)24-26-23(27-28(24)4)19-30-16-14-29(15-17-30)18-20-8-6-5-7-9-20/h5-13H,14-19H2,1-4H3.
What are the key properties of 1-benzyl-4-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperazine?
1-benzyl-4-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperazine has a molecular weight of 403.57 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperazine is sourced from PubChem (CID 154929628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).