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

C15H12FN3S — CID 951868

IUPAC3-benzyl-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c(Cc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C15H12FN3S/c16-12-6-8-13(9-7-12)19-14(17-18-15(19)20)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,20)
InChIKeyZCLBCEBDCGFERI-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.66
Rot. Bonds3

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

3-benzyl-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 951868) has the molecular formula C15H12FN3S and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-benzyl-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-benzyl-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID951868
Molecular FormulaC15H12FN3S
Molecular Weight285.35 g/mol
Exact Mass285.07
IUPAC Name3-benzyl-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-n2c(Cc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C15H12FN3S/c16-12-6-8-13(9-7-12)19-14(17-18-15(19)20)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,20)
InChIKeyZCLBCEBDCGFERI-UHFFFAOYSA-N
XLogP3.66
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-benzyl-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-benzyl-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 951868) is 3-benzyl-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-benzyl-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-benzyl-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is Fc1ccc(-n2c(Cc3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of 3-benzyl-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZCLBCEBDCGFERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3S/c16-12-6-8-13(9-7-12)19-14(17-18-15(19)20)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,20).
What are the key properties of 3-benzyl-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
3-benzyl-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 285.35 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 951868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).