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

C24H30N4S — CID 52553067

IUPAC1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCc1cc(C)cc(CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)c1
InChIInChI=1S/C24H30N4S/c1-19-13-20(2)15-22(14-19)18-29-24-26-25-23(17-27-11-7-4-8-12-27)28(24)16-21-9-5-3-6-10-21/h3,5-6,9-10,13-15H,4,7-8,11-12,16-18H2,1-2H3
InChIKeyPUHBKSFPRXOMDK-UHFFFAOYSA-N
MW406.60 g/mol
LogP5.22
Rot. Bonds7

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

1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine (PubChem CID 52553067) has the molecular formula C24H30N4S and a molecular weight of 406.60 g/mol. Its IUPAC name is 1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine.

Molecular Properties

Compound Name1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
PubChem CID52553067
Molecular FormulaC24H30N4S
Molecular Weight406.60 g/mol
Exact Mass406.22
IUPAC Name1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
SMILESCc1cc(C)cc(CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)c1
InChIInChI=1S/C24H30N4S/c1-19-13-20(2)15-22(14-19)18-29-24-26-25-23(17-27-11-7-4-8-12-27)28(24)16-21-9-5-3-6-10-21/h3,5-6,9-10,13-15H,4,7-8,11-12,16-18H2,1-2H3
InChIKeyPUHBKSFPRXOMDK-UHFFFAOYSA-N
XLogP5.22
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.60
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine with MolForge

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Related Compounds

1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 16594059
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 16515383
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16565143
4-benzyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 33016041
1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 47003859
1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 112806549
3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 30548685
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 16515405
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30473320
8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 24594204
1-[3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 16515393
3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide
CID 56529090

Frequently Asked Questions

What is the IUPAC name of 1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine?
The IUPAC name of 1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine (CID 52553067) is 1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine.
What is the SMILES notation for 1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine?
The canonical SMILES for 1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine is Cc1cc(C)cc(CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)c1.
What is the InChIKey of 1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine?
The InChIKey is PUHBKSFPRXOMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4S/c1-19-13-20(2)15-22(14-19)18-29-24-26-25-23(17-27-11-7-4-8-12-27)28(24)16-21-9-5-3-6-10-21/h3,5-6,9-10,13-15H,4,7-8,11-12,16-18H2,1-2H3.
What are the key properties of 1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine?
1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine has a molecular weight of 406.60 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine is sourced from PubChem (CID 52553067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).