4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione

C17H20FN3S — CID 53356779

IUPAC4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C1CC2CCC1C2)n1c(-c2cccc(F)c2)n[nH]c1=S
InChIInChI=1S/C17H20FN3S/c1-10(15-8-11-5-6-12(15)7-11)21-16(19-20-17(21)22)13-3-2-4-14(18)9-13/h2-4,9-12,15H,5-8H2,1H3,(H,20,22)
InChIKeyYGXSCZHMUPOKPS-UHFFFAOYSA-N
MW317.43 g/mol
LogP4.74
Rot. Bonds3

About 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione

4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 53356779) has the molecular formula C17H20FN3S and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID53356779
Molecular FormulaC17H20FN3S
Molecular Weight317.43 g/mol
Exact Mass317.14
IUPAC Name4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C1CC2CCC1C2)n1c(-c2cccc(F)c2)n[nH]c1=S
InChIInChI=1S/C17H20FN3S/c1-10(15-8-11-5-6-12(15)7-11)21-16(19-20-17(21)22)13-3-2-4-14(18)9-13/h2-4,9-12,15H,5-8H2,1H3,(H,20,22)
InChIKeyYGXSCZHMUPOKPS-UHFFFAOYSA-N
XLogP4.74
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-fluorophenyl)-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-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 53356779) is 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione is CC(C1CC2CCC1C2)n1c(-c2cccc(F)c2)n[nH]c1=S.
What is the InChIKey of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YGXSCZHMUPOKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3S/c1-10(15-8-11-5-6-12(15)7-11)21-16(19-20-17(21)22)13-3-2-4-14(18)9-13/h2-4,9-12,15H,5-8H2,1H3,(H,20,22).
What are the key properties of 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 317.43 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 53356779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).