4-(4-fluorobutyl)-1H-1,2,4-triazole-5-thione

C6H10FN3S — CID 130592978

IUPAC4-(4-fluorobutyl)-1H-1,2,4-triazole-5-thione
SMILESFCCCCn1cn[nH]c1=S
InChIInChI=1S/C6H10FN3S/c7-3-1-2-4-10-5-8-9-6(10)11/h5H,1-4H2,(H,9,11)
InChIKeyUZEDIKHVIZRNGS-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.69
Rot. Bonds4

About 4-(4-fluorobutyl)-1H-1,2,4-triazole-5-thione

4-(4-fluorobutyl)-1H-1,2,4-triazole-5-thione (PubChem CID 130592978) has the molecular formula C6H10FN3S and a molecular weight of 175.23 g/mol. Its IUPAC name is 4-(4-fluorobutyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-fluorobutyl)-1H-1,2,4-triazole-5-thione
PubChem CID130592978
Molecular FormulaC6H10FN3S
Molecular Weight175.23 g/mol
Exact Mass175.06
IUPAC Name4-(4-fluorobutyl)-1H-1,2,4-triazole-5-thione
SMILESFCCCCn1cn[nH]c1=S
InChIInChI=1S/C6H10FN3S/c7-3-1-2-4-10-5-8-9-6(10)11/h5H,1-4H2,(H,9,11)
InChIKeyUZEDIKHVIZRNGS-UHFFFAOYSA-N
XLogP1.69
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-fluorobutyl)-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-fluorobutyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-fluorobutyl)-1H-1,2,4-triazole-5-thione (CID 130592978) is 4-(4-fluorobutyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-fluorobutyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-fluorobutyl)-1H-1,2,4-triazole-5-thione is FCCCCn1cn[nH]c1=S.
What is the InChIKey of 4-(4-fluorobutyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UZEDIKHVIZRNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FN3S/c7-3-1-2-4-10-5-8-9-6(10)11/h5H,1-4H2,(H,9,11).
What are the key properties of 4-(4-fluorobutyl)-1H-1,2,4-triazole-5-thione?
4-(4-fluorobutyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 175.23 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobutyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 130592978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).