5,6-diphenyl-2H-1,2,4-triazine-3-thione

C15H11N3S — CID 700795

IUPAC5,6-diphenyl-2H-1,2,4-triazine-3-thione
SMILESS=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H11N3S/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h1-10H,(H,16,18,19)
InChIKeyPESHFZNRQCTMDJ-UHFFFAOYSA-N
MW265.34 g/mol
LogP3.87
Rot. Bonds2

About 5,6-diphenyl-2H-1,2,4-triazine-3-thione

5,6-diphenyl-2H-1,2,4-triazine-3-thione (PubChem CID 700795) has the molecular formula C15H11N3S and a molecular weight of 265.34 g/mol. Its IUPAC name is 5,6-diphenyl-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name5,6-diphenyl-2H-1,2,4-triazine-3-thione
PubChem CID700795
Molecular FormulaC15H11N3S
Molecular Weight265.34 g/mol
Exact Mass265.07
IUPAC Name5,6-diphenyl-2H-1,2,4-triazine-3-thione
SMILESS=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1
InChIInChI=1S/C15H11N3S/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h1-10H,(H,16,18,19)
InChIKeyPESHFZNRQCTMDJ-UHFFFAOYSA-N
XLogP3.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 53.87
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 5,6-diphenyl-2H-1,2,4-triazine-3-thione?
The IUPAC name of 5,6-diphenyl-2H-1,2,4-triazine-3-thione (CID 700795) is 5,6-diphenyl-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 5,6-diphenyl-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 5,6-diphenyl-2H-1,2,4-triazine-3-thione is S=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1.
What is the InChIKey of 5,6-diphenyl-2H-1,2,4-triazine-3-thione?
The InChIKey is PESHFZNRQCTMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3S/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h1-10H,(H,16,18,19).
What are the key properties of 5,6-diphenyl-2H-1,2,4-triazine-3-thione?
5,6-diphenyl-2H-1,2,4-triazine-3-thione has a molecular weight of 265.34 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diphenyl-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 700795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).