3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-2-one

C14H16N4OS — CID 2796456

IUPAC3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-2-one
SMILESO=C1NCCCC1c1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C14H16N4OS/c19-13-11(7-4-8-15-13)12-16-17-14(20)18(12)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,19)(H,17,20)
InChIKeyYRUUNGGUALOBJO-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.98
Rot. Bonds3

About 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-2-one

3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-2-one (PubChem CID 2796456) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-2-one.

Molecular Properties

Compound Name3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-2-one
PubChem CID2796456
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-2-one
SMILESO=C1NCCCC1c1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C14H16N4OS/c19-13-11(7-4-8-15-13)12-16-17-14(20)18(12)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,19)(H,17,20)
InChIKeyYRUUNGGUALOBJO-UHFFFAOYSA-N
XLogP1.98
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-2-one?
The IUPAC name of 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-2-one (CID 2796456) is 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-2-one.
What is the SMILES notation for 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-2-one?
The canonical SMILES for 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-2-one is O=C1NCCCC1c1n[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-2-one?
The InChIKey is YRUUNGGUALOBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c19-13-11(7-4-8-15-13)12-16-17-14(20)18(12)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,19)(H,17,20).
What are the key properties of 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-2-one?
3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-2-one has a molecular weight of 288.38 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-2-one is sourced from PubChem (CID 2796456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).