2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide

C16H21FN4OS — CID 78815147

IUPAC2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
SMILESCCCCCCNC(=O)CSc1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C16H21FN4OS/c1-2-3-4-7-10-18-14(22)11-23-16-19-15(20-21-16)12-8-5-6-9-13(12)17/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyHVFAFLIIBCCUDU-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.40
Rot. Bonds9

About 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide

2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide (PubChem CID 78815147) has the molecular formula C16H21FN4OS and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
PubChem CID78815147
Molecular FormulaC16H21FN4OS
Molecular Weight336.44 g/mol
Exact Mass336.14
IUPAC Name2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
SMILESCCCCCCNC(=O)CSc1n[nH]c(-c2ccccc2F)n1
InChIInChI=1S/C16H21FN4OS/c1-2-3-4-7-10-18-14(22)11-23-16-19-15(20-21-16)12-8-5-6-9-13(12)17/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyHVFAFLIIBCCUDU-UHFFFAOYSA-N
XLogP3.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide 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 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide?
The IUPAC name of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide (CID 78815147) is 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide is CCCCCCNC(=O)CSc1n[nH]c(-c2ccccc2F)n1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide?
The InChIKey is HVFAFLIIBCCUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4OS/c1-2-3-4-7-10-18-14(22)11-23-16-19-15(20-21-16)12-8-5-6-9-13(12)17/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide?
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide has a molecular weight of 336.44 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide is sourced from PubChem (CID 78815147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).