5-(2-fluoro-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

C8H6FN3OS — CID 136751658

IUPAC5-(2-fluoro-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESOc1ccc(-c2nc(=S)[nH][nH]2)c(F)c1
InChIInChI=1S/C8H6FN3OS/c9-6-3-4(13)1-2-5(6)7-10-8(14)12-11-7/h1-3,13H,(H2,10,11,12,14)
InChIKeyJEWXBQYJJIYLJQ-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.98
Rot. Bonds1

About 5-(2-fluoro-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(2-fluoro-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 136751658) has the molecular formula C8H6FN3OS and a molecular weight of 211.22 g/mol. Its IUPAC name is 5-(2-fluoro-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-fluoro-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID136751658
Molecular FormulaC8H6FN3OS
Molecular Weight211.22 g/mol
Exact Mass211.02
IUPAC Name5-(2-fluoro-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESOc1ccc(-c2nc(=S)[nH][nH]2)c(F)c1
InChIInChI=1S/C8H6FN3OS/c9-6-3-4(13)1-2-5(6)7-10-8(14)12-11-7/h1-3,13H,(H2,10,11,12,14)
InChIKeyJEWXBQYJJIYLJQ-UHFFFAOYSA-N
XLogP1.98
TPSA64.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-fluoro-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-fluoro-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 136751658) is 5-(2-fluoro-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-fluoro-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-fluoro-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is Oc1ccc(-c2nc(=S)[nH][nH]2)c(F)c1.
What is the InChIKey of 5-(2-fluoro-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is JEWXBQYJJIYLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FN3OS/c9-6-3-4(13)1-2-5(6)7-10-8(14)12-11-7/h1-3,13H,(H2,10,11,12,14).
What are the key properties of 5-(2-fluoro-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(2-fluoro-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 211.22 g/mol, XLogP of 1.98, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 136751658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).