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

C8H7FN4S — CID 2097910

IUPAC4-amino-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2cccc(F)c2)n[nH]c1=S
InChIInChI=1S/C8H7FN4S/c9-6-3-1-2-5(4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
InChIKeyKLVHRIFSTZCJCS-UHFFFAOYSA-N
MW210.24 g/mol
LogP1.46
Rot. Bonds1

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

4-amino-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2097910) has the molecular formula C8H7FN4S and a molecular weight of 210.24 g/mol. Its IUPAC name is 4-amino-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2097910
Molecular FormulaC8H7FN4S
Molecular Weight210.24 g/mol
Exact Mass210.04
IUPAC Name4-amino-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2cccc(F)c2)n[nH]c1=S
InChIInChI=1S/C8H7FN4S/c9-6-3-1-2-5(4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
InChIKeyKLVHRIFSTZCJCS-UHFFFAOYSA-N
XLogP1.46
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.46
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 4-amino-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 2097910) is 4-amino-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione is Nn1c(-c2cccc(F)c2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KLVHRIFSTZCJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN4S/c9-6-3-1-2-5(4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14).
What are the key properties of 4-amino-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 210.24 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2097910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).