2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone

C25H30N4OS — CID 16515383

IUPAC2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(C(=O)CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)c1
InChIInChI=1S/C25H30N4OS/c1-19-11-12-20(2)22(15-19)23(30)18-31-25-27-26-24(17-28-13-7-4-8-14-28)29(25)16-21-9-5-3-6-10-21/h3,5-6,9-12,15H,4,7-8,13-14,16-18H2,1-2H3
InChIKeyWVLISAPJCXPBNW-UHFFFAOYSA-N
MW434.61 g/mol
LogP4.90
Rot. Bonds8

About 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone

2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone (PubChem CID 16515383) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
PubChem CID16515383
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC Name2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(C(=O)CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)c1
InChIInChI=1S/C25H30N4OS/c1-19-11-12-20(2)22(15-19)23(30)18-31-25-27-26-24(17-28-13-7-4-8-14-28)29(25)16-21-9-5-3-6-10-21/h3,5-6,9-12,15H,4,7-8,13-14,16-18H2,1-2H3
InChIKeyWVLISAPJCXPBNW-UHFFFAOYSA-N
XLogP4.90
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone with MolForge

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Related Compounds

2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
CID 16515534
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 16515405
1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 52553067
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 30473320
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 16515386
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone
CID 2106175
3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 30548685
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 7989086
1-(2,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41258556
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 33016180
(2R)-2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-di(propan-2-yl)phenyl]propan-1-one
CID 26918523
2-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 30697246

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone?
The IUPAC name of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone (CID 16515383) is 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone.
What is the SMILES notation for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone?
The canonical SMILES for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone is Cc1ccc(C)c(C(=O)CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)c1.
What is the InChIKey of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone?
The InChIKey is WVLISAPJCXPBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-19-11-12-20(2)22(15-19)23(30)18-31-25-27-26-24(17-28-13-7-4-8-14-28)29(25)16-21-9-5-3-6-10-21/h3,5-6,9-12,15H,4,7-8,13-14,16-18H2,1-2H3.
What are the key properties of 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone?
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone has a molecular weight of 434.61 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethylphenyl)ethanone is sourced from PubChem (CID 16515383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).