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

C15H13N3OS — CID 726047

IUPAC3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESO[C@@H](c1ccccc1)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C15H13N3OS/c19-13(11-7-3-1-4-8-11)14-16-17-15(20)18(14)12-9-5-2-6-10-12/h1-10,13,19H,(H,17,20)/t13-/m0/s1
InChIKeyFLFNFBNMROZZDL-ZDUSSCGKSA-N
MW283.36 g/mol
LogP3.01
Rot. Bonds3

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

3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 726047) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID726047
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESO[C@@H](c1ccccc1)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C15H13N3OS/c19-13(11-7-3-1-4-8-11)14-16-17-15(20)18(14)12-9-5-2-6-10-12/h1-10,13,19H,(H,17,20)/t13-/m0/s1
InChIKeyFLFNFBNMROZZDL-ZDUSSCGKSA-N
XLogP3.01
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-{2-[4-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-3-yl]ethyl}phenol
CID 2796666
2,4-Dihydro-5-(2-hydroxyphenyl)-4-phenyl-3H-1,2,4-triazole-3-thione
CID 704088
4-(5-Mercapto-4-phenyl-4H-[1,2,4]triazol-3-yl)-7-methyl-octan-2-ol
CID 3145191
4-(4-phenyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)octan-2-ol
CID 3145190
4-(4-fluorophenyl)-3-[hydroxy(diphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 2797253
5-(Hydroxybenzyl)-4-(4-methylphenyl)-2H-1,2,4-triazole-3-thione (5d)
CID 46933523
5-(Hydroxybenzyl)-4-(4-chlorophenyl)-2H-1,2,4-triazole-3-thione (5b)
CID 46933524
5-(Hydroxybenzyl)-4-(4-bromophenyl)-2H-1,2,4-triazole-3-thione (5a)
CID 129010625
5-(Hydroxybenzyl)-4-(4-nitrophenyl)-2H-1,2,4-triazole-3-thione (5e)
CID 129010626
2,4-Dihydro-5-(hydroxyphenylmethyl)-4-phenyl-3H-1,2,4-triazole-3-thione
CID 2916282
Benzoin-(4-phenylthiosemicarbazone)
CID 88027452
4-(4-Fluorophenyl)-5-[hydroxy(phenyl)methyl]-2,2,4-triazole-3-thione
CID 45029374

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 726047) is 3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is O[C@@H](c1ccccc1)c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FLFNFBNMROZZDL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H13N3OS/c19-13(11-7-3-1-4-8-11)14-16-17-15(20)18(14)12-9-5-2-6-10-12/h1-10,13,19H,(H,17,20)/t13-/m0/s1.
What are the key properties of 3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 283.36 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 726047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).