5-[2-(4-fluorophenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione

C11H12FN3S — CID 82291885

IUPAC5-[2-(4-fluorophenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(Cc1nc(=S)[nH][nH]1)c1ccc(F)cc1
InChIInChI=1S/C11H12FN3S/c1-7(6-10-13-11(16)15-14-10)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H2,13,14,15,16)
InChIKeyHJGLUZXIEACRII-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.95
Rot. Bonds3

About 5-[2-(4-fluorophenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[2-(4-fluorophenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82291885) has the molecular formula C11H12FN3S and a molecular weight of 237.30 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82291885
Molecular FormulaC11H12FN3S
Molecular Weight237.30 g/mol
Exact Mass237.07
IUPAC Name5-[2-(4-fluorophenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCC(Cc1nc(=S)[nH][nH]1)c1ccc(F)cc1
InChIInChI=1S/C11H12FN3S/c1-7(6-10-13-11(16)15-14-10)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H2,13,14,15,16)
InChIKeyHJGLUZXIEACRII-UHFFFAOYSA-N
XLogP2.95
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-[2-(4-fluorophenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[2-(4-fluorophenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 82291885) is 5-[2-(4-fluorophenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[2-(4-fluorophenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[2-(4-fluorophenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione is CC(Cc1nc(=S)[nH][nH]1)c1ccc(F)cc1.
What is the InChIKey of 5-[2-(4-fluorophenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is HJGLUZXIEACRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3S/c1-7(6-10-13-11(16)15-14-10)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-[2-(4-fluorophenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[2-(4-fluorophenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 237.30 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82291885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).