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

C9H9N3S2 — CID 87897432

IUPAC4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CS)n1-c1ccccc1
InChIInChI=1S/C9H9N3S2/c13-6-8-10-11-9(14)12(8)7-4-2-1-3-5-7/h1-5,13H,6H2,(H,11,14)
InChIKeyLGZOCYDGZMPDJA-UHFFFAOYSA-N
MW223.33 g/mol
LogP2.36
Rot. Bonds2

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

4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 87897432) has the molecular formula C9H9N3S2 and a molecular weight of 223.33 g/mol. Its IUPAC name is 4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID87897432
Molecular FormulaC9H9N3S2
Molecular Weight223.33 g/mol
Exact Mass223.02
IUPAC Name4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CS)n1-c1ccccc1
InChIInChI=1S/C9H9N3S2/c13-6-8-10-11-9(14)12(8)7-4-2-1-3-5-7/h1-5,13H,6H2,(H,11,14)
InChIKeyLGZOCYDGZMPDJA-UHFFFAOYSA-N
XLogP2.36
TPSA33.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.33
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione (CID 87897432) is 4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CS)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LGZOCYDGZMPDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S2/c13-6-8-10-11-9(14)12(8)7-4-2-1-3-5-7/h1-5,13H,6H2,(H,11,14).
What are the key properties of 4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione?
4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 223.33 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 87897432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).