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

C15H13N3OS — CID 2916282

IUPAC3-[hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESOC(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)
InChIKeyFLFNFBNMROZZDL-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.01
Rot. Bonds3

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

3-[hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 2916282) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-[hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID2916282
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name3-[hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESOC(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)
InChIKeyFLFNFBNMROZZDL-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 2916282) is 3-[hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is OC(c1ccccc1)c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FLFNFBNMROZZDL-UHFFFAOYSA-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).
What are the key properties of 3-[hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[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-[hydroxy(phenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2916282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).