5-[hydroxy(phenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione

C9H9N3OS — CID 62082430

IUPAC5-[hydroxy(phenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESOC(c1ccccc1)c1nc(=S)[nH][nH]1
InChIInChI=1S/C9H9N3OS/c13-7(6-4-2-1-3-5-6)8-10-9(14)12-11-8/h1-5,7,13H,(H2,10,11,12,14)
InChIKeyHGLOEWOVYYEYHV-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.55
Rot. Bonds2

About 5-[hydroxy(phenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[hydroxy(phenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 62082430) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 5-[hydroxy(phenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[hydroxy(phenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID62082430
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name5-[hydroxy(phenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESOC(c1ccccc1)c1nc(=S)[nH][nH]1
InChIInChI=1S/C9H9N3OS/c13-7(6-4-2-1-3-5-6)8-10-9(14)12-11-8/h1-5,7,13H,(H2,10,11,12,14)
InChIKeyHGLOEWOVYYEYHV-UHFFFAOYSA-N
XLogP1.55
TPSA64.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.55
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-[hydroxy(phenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[hydroxy(phenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 62082430) is 5-[hydroxy(phenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[hydroxy(phenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[hydroxy(phenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione is OC(c1ccccc1)c1nc(=S)[nH][nH]1.
What is the InChIKey of 5-[hydroxy(phenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is HGLOEWOVYYEYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c13-7(6-4-2-1-3-5-6)8-10-9(14)12-11-8/h1-5,7,13H,(H2,10,11,12,14).
What are the key properties of 5-[hydroxy(phenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[hydroxy(phenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 207.26 g/mol, XLogP of 1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy(phenyl)methyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 62082430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).