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

C15H13N3S2 — CID 7289692

IUPAC4-phenyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CSc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C15H13N3S2/c19-15-17-16-14(11-20-13-9-5-2-6-10-13)18(15)12-7-3-1-4-8-12/h1-10H,11H2,(H,17,19)
InChIKeyJIXFPKQNCHUGDB-UHFFFAOYSA-N
MW299.42 g/mol
LogP4.22
Rot. Bonds4

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

4-phenyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 7289692) has the molecular formula C15H13N3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-phenyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID7289692
Molecular FormulaC15H13N3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name4-phenyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CSc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C15H13N3S2/c19-15-17-16-14(11-20-13-9-5-2-6-10-13)18(15)12-7-3-1-4-8-12/h1-10H,11H2,(H,17,19)
InChIKeyJIXFPKQNCHUGDB-UHFFFAOYSA-N
XLogP4.22
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
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 4-phenyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione (CID 7289692) is 4-phenyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CSc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JIXFPKQNCHUGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S2/c19-15-17-16-14(11-20-13-9-5-2-6-10-13)18(15)12-7-3-1-4-8-12/h1-10H,11H2,(H,17,19).
What are the key properties of 4-phenyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione?
4-phenyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 299.42 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(phenylsulfanylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7289692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).