3-amino-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione

C11H13FN4S — CID 64572596

IUPAC3-amino-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCC(Cc1ccc(F)cc1)n1c(N)n[nH]c1=S
InChIInChI=1S/C11H13FN4S/c1-7(16-10(13)14-15-11(16)17)6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H2,13,14)(H,15,17)
InChIKeyKLQJDKPLRAEVQO-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.47
Rot. Bonds3

About 3-amino-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione

3-amino-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 64572596) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-amino-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-amino-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione
PubChem CID64572596
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name3-amino-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione
SMILESCC(Cc1ccc(F)cc1)n1c(N)n[nH]c1=S
InChIInChI=1S/C11H13FN4S/c1-7(16-10(13)14-15-11(16)17)6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H2,13,14)(H,15,17)
InChIKeyKLQJDKPLRAEVQO-UHFFFAOYSA-N
XLogP2.47
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-amino-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-amino-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione (CID 64572596) is 3-amino-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-amino-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-amino-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione is CC(Cc1ccc(F)cc1)n1c(N)n[nH]c1=S.
What is the InChIKey of 3-amino-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is KLQJDKPLRAEVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-7(16-10(13)14-15-11(16)17)6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H2,13,14)(H,15,17).
What are the key properties of 3-amino-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione?
3-amino-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 252.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(4-fluorophenyl)propan-2-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64572596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).