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

C8H7N3OS — CID 11858267

IUPAC5-(3-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESOc1cccc(-c2nc(=S)[nH][nH]2)c1
InChIInChI=1S/C8H7N3OS/c12-6-3-1-2-5(4-6)7-9-8(13)11-10-7/h1-4,12H,(H2,9,10,11,13)
InChIKeyCABBNARYGIEYFL-UHFFFAOYSA-N
MW193.23 g/mol
LogP1.84
Rot. Bonds1

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

5-(3-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 11858267) has the molecular formula C8H7N3OS and a molecular weight of 193.23 g/mol. Its IUPAC name is 5-(3-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID11858267
Molecular FormulaC8H7N3OS
Molecular Weight193.23 g/mol
Exact Mass193.03
IUPAC Name5-(3-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESOc1cccc(-c2nc(=S)[nH][nH]2)c1
InChIInChI=1S/C8H7N3OS/c12-6-3-1-2-5(4-6)7-9-8(13)11-10-7/h1-4,12H,(H2,9,10,11,13)
InChIKeyCABBNARYGIEYFL-UHFFFAOYSA-N
XLogP1.84
TPSA64.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 51.84
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-(3-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 11858267) is 5-(3-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is Oc1cccc(-c2nc(=S)[nH][nH]2)c1.
What is the InChIKey of 5-(3-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is CABBNARYGIEYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3OS/c12-6-3-1-2-5(4-6)7-9-8(13)11-10-7/h1-4,12H,(H2,9,10,11,13).
What are the key properties of 5-(3-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(3-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 193.23 g/mol, XLogP of 1.84, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 11858267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).