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

C18H23N5S — CID 84603091

IUPAC4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESN#CCCCSc1nnc(CN2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C18H23N5S/c19-11-5-8-14-24-18-21-20-17(15-22-12-6-2-7-13-22)23(18)16-9-3-1-4-10-16/h1,3-4,9-10H,2,5-8,12-15H2
InChIKeyMODLDRSAPHQLEK-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.65
Rot. Bonds7

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

4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (PubChem CID 84603091) has the molecular formula C18H23N5S and a molecular weight of 341.48 g/mol. Its IUPAC name is 4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
PubChem CID84603091
Molecular FormulaC18H23N5S
Molecular Weight341.48 g/mol
Exact Mass341.17
IUPAC Name4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESN#CCCCSc1nnc(CN2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C18H23N5S/c19-11-5-8-14-24-18-21-20-17(15-22-12-6-2-7-13-22)23(18)16-9-3-1-4-10-16/h1,3-4,9-10H,2,5-8,12-15H2
InChIKeyMODLDRSAPHQLEK-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
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

3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 30548685
1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 99136913
1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 30394557
1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 112777447
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24584647
2-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 16515572
3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 52662315
(2R)-N-cyclopropyl-2-phenyl-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 92536705
1-(1-methylpyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31394851
4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 40559918
N-(3-methoxypropyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33017166
N-(tert-butylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515181

Frequently Asked Questions

What is the IUPAC name of 4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The IUPAC name of 4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (CID 84603091) is 4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.
What is the SMILES notation for 4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The canonical SMILES for 4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is N#CCCCSc1nnc(CN2CCCCC2)n1-c1ccccc1.
What is the InChIKey of 4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The InChIKey is MODLDRSAPHQLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5S/c19-11-5-8-14-24-18-21-20-17(15-22-12-6-2-7-13-22)23(18)16-9-3-1-4-10-16/h1,3-4,9-10H,2,5-8,12-15H2.
What are the key properties of 4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile has a molecular weight of 341.48 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is sourced from PubChem (CID 84603091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).