4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C12H9N3OS2 — CID 142163527

IUPAC4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-n2c(-c3cccs3)n[nH]c2=S)cc1
InChIInChI=1S/C12H9N3OS2/c16-9-5-3-8(4-6-9)15-11(13-14-12(15)17)10-2-1-7-18-10/h1-7,16H,(H,14,17)
InChIKeyYARGMIXPTFMVFS-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.36
Rot. Bonds2

About 4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 142163527) has the molecular formula C12H9N3OS2 and a molecular weight of 275.36 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID142163527
Molecular FormulaC12H9N3OS2
Molecular Weight275.36 g/mol
Exact Mass275.02
IUPAC Name4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-n2c(-c3cccs3)n[nH]c2=S)cc1
InChIInChI=1S/C12H9N3OS2/c16-9-5-3-8(4-6-9)15-11(13-14-12(15)17)10-2-1-7-18-10/h1-7,16H,(H,14,17)
InChIKeyYARGMIXPTFMVFS-UHFFFAOYSA-N
XLogP3.36
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 16637046
4-(5-fluoro-3-pyridinyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 114254560
3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)benzonitrile
CID 29074067
4-(2,3-dimethylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 28830678
4-(5-bromo-4-fluoro-2-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 107592991
4-(2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)phenol
CID 117164600
4-(2,5-dichloro-4-methylphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 104727484
4-(dimethylamino)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 83018416
4-(4-chloro-2-iodophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 107636709
4-(4-methylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 11460397
(2S)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoate
CID 7129288
3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 143289776

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 142163527) is 4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is Oc1ccc(-n2c(-c3cccs3)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is YARGMIXPTFMVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS2/c16-9-5-3-8(4-6-9)15-11(13-14-12(15)17)10-2-1-7-18-10/h1-7,16H,(H,14,17).
What are the key properties of 4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 275.36 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 142163527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).