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

C9H8FN3OS — CID 136674878

IUPAC5-(5-fluoro-2-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2cc(F)ccc2O)nc1=S
InChIInChI=1S/C9H8FN3OS/c1-13-9(15)11-8(12-13)6-4-5(10)2-3-7(6)14/h2-4,14H,1H3,(H,11,12,15)
InChIKeyQFQDKIFKWGIZNM-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.99
Rot. Bonds1

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

5-(5-fluoro-2-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione (PubChem CID 136674878) has the molecular formula C9H8FN3OS and a molecular weight of 225.25 g/mol. Its IUPAC name is 5-(5-fluoro-2-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(5-fluoro-2-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
PubChem CID136674878
Molecular FormulaC9H8FN3OS
Molecular Weight225.25 g/mol
Exact Mass225.04
IUPAC Name5-(5-fluoro-2-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2cc(F)ccc2O)nc1=S
InChIInChI=1S/C9H8FN3OS/c1-13-9(15)11-8(12-13)6-4-5(10)2-3-7(6)14/h2-4,14H,1H3,(H,11,12,15)
InChIKeyQFQDKIFKWGIZNM-UHFFFAOYSA-N
XLogP1.99
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.99
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 5-(5-fluoro-2-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(5-fluoro-2-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione (CID 136674878) is 5-(5-fluoro-2-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(5-fluoro-2-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(5-fluoro-2-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione is Cn1[nH]c(-c2cc(F)ccc2O)nc1=S.
What is the InChIKey of 5-(5-fluoro-2-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
The InChIKey is QFQDKIFKWGIZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3OS/c1-13-9(15)11-8(12-13)6-4-5(10)2-3-7(6)14/h2-4,14H,1H3,(H,11,12,15).
What are the key properties of 5-(5-fluoro-2-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione?
5-(5-fluoro-2-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione has a molecular weight of 225.25 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-2-hydroxyphenyl)-2-methyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 136674878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).