4-phenyl-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione

C15H20N4S — CID 4961636

IUPAC4-phenyl-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(c1n[nH]c(=S)n1-c1ccccc1)N1CCCCC1
InChIInChI=1S/C15H20N4S/c1-12(18-10-6-3-7-11-18)14-16-17-15(20)19(14)13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,17,20)
InChIKeyVPWOVZXCTOWNDQ-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.48
Rot. Bonds3

About 4-phenyl-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione

4-phenyl-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4961636) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 4-phenyl-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID4961636
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name4-phenyl-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(c1n[nH]c(=S)n1-c1ccccc1)N1CCCCC1
InChIInChI=1S/C15H20N4S/c1-12(18-10-6-3-7-11-18)14-16-17-15(20)19(14)13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,17,20)
InChIKeyVPWOVZXCTOWNDQ-UHFFFAOYSA-N
XLogP3.48
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
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-phenyl-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione (CID 4961636) is 4-phenyl-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione is CC(c1n[nH]c(=S)n1-c1ccccc1)N1CCCCC1.
What is the InChIKey of 4-phenyl-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VPWOVZXCTOWNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-12(18-10-6-3-7-11-18)14-16-17-15(20)19(14)13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,17,20).
What are the key properties of 4-phenyl-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione?
4-phenyl-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 288.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4961636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).