4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazole-5-thione

C14H18N4S — CID 24950368

IUPAC4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CCNCC2)n1Cc1ccccc1
InChIInChI=1S/C14H18N4S/c19-14-17-16-13(12-6-8-15-9-7-12)18(14)10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2,(H,17,19)
InChIKeyCUJNFKGQUOLWSY-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.46
Rot. Bonds3

About 4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazole-5-thione

4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 24950368) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID24950368
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CCNCC2)n1Cc1ccccc1
InChIInChI=1S/C14H18N4S/c19-14-17-16-13(12-6-8-15-9-7-12)18(14)10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2,(H,17,19)
InChIKeyCUJNFKGQUOLWSY-UHFFFAOYSA-N
XLogP2.46
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazole-5-thione (CID 24950368) is 4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CCNCC2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is CUJNFKGQUOLWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c19-14-17-16-13(12-6-8-15-9-7-12)18(14)10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2,(H,17,19).
What are the key properties of 4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazole-5-thione?
4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 274.39 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-piperidin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 24950368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).