5-(4-fluorophenyl)-1,2,4-triazolidine-3-thione

C8H8FN3S — CID 155292846

IUPAC5-(4-fluorophenyl)-1,2,4-triazolidine-3-thione
SMILESFc1ccc(C2NNC(=S)N2)cc1
InChIInChI=1S/C8H8FN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4,7,11H,(H2,10,12,13)
InChIKeyHKIKGXDSCYBOOS-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.81
Rot. Bonds1

About 5-(4-fluorophenyl)-1,2,4-triazolidine-3-thione

5-(4-fluorophenyl)-1,2,4-triazolidine-3-thione (PubChem CID 155292846) has the molecular formula C8H8FN3S and a molecular weight of 197.24 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1,2,4-triazolidine-3-thione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1,2,4-triazolidine-3-thione
PubChem CID155292846
Molecular FormulaC8H8FN3S
Molecular Weight197.24 g/mol
Exact Mass197.04
IUPAC Name5-(4-fluorophenyl)-1,2,4-triazolidine-3-thione
SMILESFc1ccc(C2NNC(=S)N2)cc1
InChIInChI=1S/C8H8FN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4,7,11H,(H2,10,12,13)
InChIKeyHKIKGXDSCYBOOS-UHFFFAOYSA-N
XLogP0.81
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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1-Ethyl-3-[[[(phenylmethyl)amino]-sulfanylidenemethyl]amino]thiourea
CID 1825238
N-(4-fluorobenzyl)thiourea
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1-amino-4-phenyl-1H-imidazole-2-thiol
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N-benzyl-1-methylhydrazinecarbothioamide
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1-Phenyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione
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1-Ethyl-3-(4-fluorobenzyl)thiourea
CID 805513
4-(3-Fluoro-benzyl)-2,4-dihydro-[1,2,4]triazole-3-thione
CID 13754081
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CID 14049916
1-(3-Fluorobenzyl)imidazolidine-2-thione
CID 14653374

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1,2,4-triazolidine-3-thione?
The IUPAC name of 5-(4-fluorophenyl)-1,2,4-triazolidine-3-thione (CID 155292846) is 5-(4-fluorophenyl)-1,2,4-triazolidine-3-thione.
What is the SMILES notation for 5-(4-fluorophenyl)-1,2,4-triazolidine-3-thione?
The canonical SMILES for 5-(4-fluorophenyl)-1,2,4-triazolidine-3-thione is Fc1ccc(C2NNC(=S)N2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1,2,4-triazolidine-3-thione?
The InChIKey is HKIKGXDSCYBOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4,7,11H,(H2,10,12,13).
What are the key properties of 5-(4-fluorophenyl)-1,2,4-triazolidine-3-thione?
5-(4-fluorophenyl)-1,2,4-triazolidine-3-thione has a molecular weight of 197.24 g/mol, XLogP of 0.81, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1,2,4-triazolidine-3-thione is sourced from PubChem (CID 155292846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).