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

C26H34N4 — CID 154929673

IUPAC4-benzyl-1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCn1nc(CN2CCC(Cc3ccccc3)CC2)nc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H34N4/c1-26(2,3)23-12-10-22(11-13-23)25-27-24(28-29(25)4)19-30-16-14-21(15-17-30)18-20-8-6-5-7-9-20/h5-13,21H,14-19H2,1-4H3
InChIKeyYFDMZRIVVDPZQJ-UHFFFAOYSA-N
MW402.59 g/mol
LogP5.23
Rot. Bonds5

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

4-benzyl-1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine (PubChem CID 154929673) has the molecular formula C26H34N4 and a molecular weight of 402.59 g/mol. Its IUPAC name is 4-benzyl-1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine
PubChem CID154929673
Molecular FormulaC26H34N4
Molecular Weight402.59 g/mol
Exact Mass402.28
IUPAC Name4-benzyl-1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCn1nc(CN2CCC(Cc3ccccc3)CC2)nc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H34N4/c1-26(2,3)23-12-10-22(11-13-23)25-27-24(28-29(25)4)19-30-16-14-21(15-17-30)18-20-8-6-5-7-9-20/h5-13,21H,14-19H2,1-4H3
InChIKeyYFDMZRIVVDPZQJ-UHFFFAOYSA-N
XLogP5.23
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.59
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 9931685
3-(1-Adamantyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 10193044
N-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine
CID 154929734
1-Benzyl-3,5-diphenyl-1,2,4-triazole
CID 856237
5-[4''-(2,5-Dibutyl-2H-[1,2,4]triazol-3-ylmethyl)-biphenyl-2-yl]-1H-tetrazole
CID 9823146
4-Methyl-3-(4-pentylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11581555
1-[4-(5-Benzhydryltetrazol-1-yl)butyl]-4-benzylpiperazine
CID 137656433
1-Methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-triazole
CID 150285231
4-[[5-(4-Tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 151608461
5-(4-Cyclopropylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 152658541
1-[[5-(4-Tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 154929621
1-Benzyl-4-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperazine
CID 154929628

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine?
The IUPAC name of 4-benzyl-1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine (CID 154929673) is 4-benzyl-1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine?
The canonical SMILES for 4-benzyl-1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine is Cn1nc(CN2CCC(Cc3ccccc3)CC2)nc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-benzyl-1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine?
The InChIKey is YFDMZRIVVDPZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4/c1-26(2,3)23-12-10-22(11-13-23)25-27-24(28-29(25)4)19-30-16-14-21(15-17-30)18-20-8-6-5-7-9-20/h5-13,21H,14-19H2,1-4H3.
What are the key properties of 4-benzyl-1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine?
4-benzyl-1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine has a molecular weight of 402.59 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine is sourced from PubChem (CID 154929673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).