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

C9H9FN4S — CID 2137696

IUPAC3-(aminomethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNCc1n[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C9H9FN4S/c10-6-1-3-7(4-2-6)14-8(5-11)12-13-9(14)15/h1-4H,5,11H2,(H,13,15)
InChIKeyYNVYFYBHEVKDIN-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.53
Rot. Bonds2

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

3-(aminomethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2137696) has the molecular formula C9H9FN4S and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(aminomethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2137696
Molecular FormulaC9H9FN4S
Molecular Weight224.26 g/mol
Exact Mass224.05
IUPAC Name3-(aminomethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNCc1n[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C9H9FN4S/c10-6-1-3-7(4-2-6)14-8(5-11)12-13-9(14)15/h1-4H,5,11H2,(H,13,15)
InChIKeyYNVYFYBHEVKDIN-UHFFFAOYSA-N
XLogP1.53
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.53
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-(aminomethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(aminomethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 2137696) is 3-(aminomethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(aminomethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(aminomethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is NCc1n[nH]c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(aminomethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YNVYFYBHEVKDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4S/c10-6-1-3-7(4-2-6)14-8(5-11)12-13-9(14)15/h1-4H,5,11H2,(H,13,15).
What are the key properties of 3-(aminomethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
3-(aminomethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 224.26 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2137696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).