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

C18H23N5S — CID 30548685

IUPAC3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESN#CCCSc1nnc(CN2CCCCC2)n1Cc1ccccc1
InChIInChI=1S/C18H23N5S/c19-10-7-13-24-18-21-20-17(15-22-11-5-2-6-12-22)23(18)14-16-8-3-1-4-9-16/h1,3-4,8-9H,2,5-7,11-15H2
InChIKeyZKHKCGWAZMCVSF-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.32
Rot. Bonds7

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

3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 30548685) has the molecular formula C18H23N5S and a molecular weight of 341.48 g/mol. Its IUPAC name is 3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID30548685
Molecular FormulaC18H23N5S
Molecular Weight341.48 g/mol
Exact Mass341.17
IUPAC Name3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESN#CCCSc1nnc(CN2CCCCC2)n1Cc1ccccc1
InChIInChI=1S/C18H23N5S/c19-10-7-13-24-18-21-20-17(15-22-11-5-2-6-12-22)23(18)14-16-8-3-1-4-9-16/h1,3-4,8-9H,2,5-7,11-15H2
InChIKeyZKHKCGWAZMCVSF-UHFFFAOYSA-N
XLogP3.32
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16565143
1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 47003859
3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide
CID 56529090
4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 84603091
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
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
3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 2218151
8-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 24594204
1-[[4-benzyl-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 112806549
3-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 4800069

Frequently Asked Questions

What is the IUPAC name of 3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 30548685) is 3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is N#CCCSc1nnc(CN2CCCCC2)n1Cc1ccccc1.
What is the InChIKey of 3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is ZKHKCGWAZMCVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5S/c19-10-7-13-24-18-21-20-17(15-22-11-5-2-6-12-22)23(18)14-16-8-3-1-4-9-16/h1,3-4,8-9H,2,5-7,11-15H2.
What are the key properties of 3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 341.48 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 30548685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).