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

C8H7N3OS — CID 20591777

IUPAC4-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1cccc(-n2cn[nH]c2=S)c1
InChIInChI=1S/C8H7N3OS/c12-7-3-1-2-6(4-7)11-5-9-10-8(11)13/h1-5,12H,(H,10,13)
InChIKeyKMMDDAMPOCFDSX-UHFFFAOYSA-N
MW193.23 g/mol
LogP1.64
Rot. Bonds1

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

4-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 20591777) has the molecular formula C8H7N3OS and a molecular weight of 193.23 g/mol. Its IUPAC name is 4-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID20591777
Molecular FormulaC8H7N3OS
Molecular Weight193.23 g/mol
Exact Mass193.03
IUPAC Name4-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1cccc(-n2cn[nH]c2=S)c1
InChIInChI=1S/C8H7N3OS/c12-7-3-1-2-6(4-7)11-5-9-10-8(11)13/h1-5,12H,(H,10,13)
InChIKeyKMMDDAMPOCFDSX-UHFFFAOYSA-N
XLogP1.64
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 51.64
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 4-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 20591777) is 4-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is Oc1cccc(-n2cn[nH]c2=S)c1.
What is the InChIKey of 4-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KMMDDAMPOCFDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3OS/c12-7-3-1-2-6(4-7)11-5-9-10-8(11)13/h1-5,12H,(H,10,13).
What are the key properties of 4-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 193.23 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 20591777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).