3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

C14H18N4S — CID 43424258

IUPAC3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC1CCN(c2n[nH]c(=S)n2-c2ccccc2)CC1
InChIInChI=1S/C14H18N4S/c1-11-7-9-17(10-8-11)13-15-16-14(19)18(13)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,16,19)
InChIKeyDHBGAUSCTIXUBX-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.17
Rot. Bonds2

About 3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 43424258) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID43424258
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC1CCN(c2n[nH]c(=S)n2-c2ccccc2)CC1
InChIInChI=1S/C14H18N4S/c1-11-7-9-17(10-8-11)13-15-16-14(19)18(13)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,16,19)
InChIKeyDHBGAUSCTIXUBX-UHFFFAOYSA-N
XLogP3.17
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione 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-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 43424258) is 3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is CC1CCN(c2n[nH]c(=S)n2-c2ccccc2)CC1.
What is the InChIKey of 3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DHBGAUSCTIXUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-11-7-9-17(10-8-11)13-15-16-14(19)18(13)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,16,19).
What are the key properties of 3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 274.39 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperidin-1-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43424258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).