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

C15H19FN4S — CID 4995910

IUPAC4-(4-fluorophenyl)-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(c1n[nH]c(=S)n1-c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C15H19FN4S/c1-11(19-9-3-2-4-10-19)14-17-18-15(21)20(14)13-7-5-12(16)6-8-13/h5-8,11H,2-4,9-10H2,1H3,(H,18,21)
InChIKeyKNOGJOJWLPDNRE-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.62
Rot. Bonds3

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

4-(4-fluorophenyl)-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4995910) has the molecular formula C15H19FN4S and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID4995910
Molecular FormulaC15H19FN4S
Molecular Weight306.41 g/mol
Exact Mass306.13
IUPAC Name4-(4-fluorophenyl)-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(c1n[nH]c(=S)n1-c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C15H19FN4S/c1-11(19-9-3-2-4-10-19)14-17-18-15(21)20(14)13-7-5-12(16)6-8-13/h5-8,11H,2-4,9-10H2,1H3,(H,18,21)
InChIKeyKNOGJOJWLPDNRE-UHFFFAOYSA-N
XLogP3.62
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-fluorophenyl)-3-(1-piperidin-1-ylethyl)-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 4-(4-fluorophenyl)-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-fluorophenyl)-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione (CID 4995910) is 4-(4-fluorophenyl)-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-fluorophenyl)-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione is CC(c1n[nH]c(=S)n1-c1ccc(F)cc1)N1CCCCC1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KNOGJOJWLPDNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4S/c1-11(19-9-3-2-4-10-19)14-17-18-15(21)20(14)13-7-5-12(16)6-8-13/h5-8,11H,2-4,9-10H2,1H3,(H,18,21).
What are the key properties of 4-(4-fluorophenyl)-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione?
4-(4-fluorophenyl)-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 306.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(1-piperidin-1-ylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4995910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).