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

C15H13N3OS — CID 170921723

IUPAC3-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-5-thione
SMILESS=C1N=NC(COc2ccccc2)N1c1ccccc1
InChIInChI=1S/C15H13N3OS/c20-15-17-16-14(11-19-13-9-5-2-6-10-13)18(15)12-7-3-1-4-8-12/h1-10,14H,11H2
InChIKeyYLAAIHBNASUTAI-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.65
Rot. Bonds4

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

3-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-5-thione (PubChem CID 170921723) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-5-thione
PubChem CID170921723
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name3-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-5-thione
SMILESS=C1N=NC(COc2ccccc2)N1c1ccccc1
InChIInChI=1S/C15H13N3OS/c20-15-17-16-14(11-19-13-9-5-2-6-10-13)18(15)12-7-3-1-4-8-12/h1-10,14H,11H2
InChIKeyYLAAIHBNASUTAI-UHFFFAOYSA-N
XLogP3.65
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
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 3-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-5-thione (CID 170921723) is 3-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-5-thione is S=C1N=NC(COc2ccccc2)N1c1ccccc1.
What is the InChIKey of 3-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-5-thione?
The InChIKey is YLAAIHBNASUTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c20-15-17-16-14(11-19-13-9-5-2-6-10-13)18(15)12-7-3-1-4-8-12/h1-10,14H,11H2.
What are the key properties of 3-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-5-thione?
3-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-5-thione has a molecular weight of 283.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-5-thione is sourced from PubChem (CID 170921723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).