2,5-diphenyl-1H-1,2,4-triazole-3-thione

C14H11N3S — CID 661300

IUPAC2,5-diphenyl-1H-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccccc2)[nH]n1-c1ccccc1
InChIInChI=1S/C14H11N3S/c18-14-15-13(11-7-3-1-4-8-11)16-17(14)12-9-5-2-6-10-12/h1-10H,(H,15,16,18)
InChIKeyZUEBSLXIWLEWET-UHFFFAOYSA-N
MW253.33 g/mol
LogP3.60
Rot. Bonds2

About 2,5-diphenyl-1H-1,2,4-triazole-3-thione

2,5-diphenyl-1H-1,2,4-triazole-3-thione (PubChem CID 661300) has the molecular formula C14H11N3S and a molecular weight of 253.33 g/mol. Its IUPAC name is 2,5-diphenyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2,5-diphenyl-1H-1,2,4-triazole-3-thione
PubChem CID661300
Molecular FormulaC14H11N3S
Molecular Weight253.33 g/mol
Exact Mass253.07
IUPAC Name2,5-diphenyl-1H-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccccc2)[nH]n1-c1ccccc1
InChIInChI=1S/C14H11N3S/c18-14-15-13(11-7-3-1-4-8-11)16-17(14)12-9-5-2-6-10-12/h1-10H,(H,15,16,18)
InChIKeyZUEBSLXIWLEWET-UHFFFAOYSA-N
XLogP3.60
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 53.60
H-Bond Donors ≤ 51
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 2,5-diphenyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2,5-diphenyl-1H-1,2,4-triazole-3-thione (CID 661300) is 2,5-diphenyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2,5-diphenyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2,5-diphenyl-1H-1,2,4-triazole-3-thione is S=c1nc(-c2ccccc2)[nH]n1-c1ccccc1.
What is the InChIKey of 2,5-diphenyl-1H-1,2,4-triazole-3-thione?
The InChIKey is ZUEBSLXIWLEWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3S/c18-14-15-13(11-7-3-1-4-8-11)16-17(14)12-9-5-2-6-10-12/h1-10H,(H,15,16,18).
What are the key properties of 2,5-diphenyl-1H-1,2,4-triazole-3-thione?
2,5-diphenyl-1H-1,2,4-triazole-3-thione has a molecular weight of 253.33 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diphenyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 661300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).