3,7-diphenyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-6-thione

C15H11N5S — CID 1480229

IUPAC3,7-diphenyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-6-thione
SMILESS=c1[nH]n2c(-c3ccccc3)nnc2n1-c1ccccc1
InChIInChI=1S/C15H11N5S/c21-15-18-20-13(11-7-3-1-4-8-11)16-17-14(20)19(15)12-9-5-2-6-10-12/h1-10H,(H,18,21)
InChIKeyLILOKGFAYWLFMW-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.24
Rot. Bonds2

About 3,7-diphenyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-6-thione

3,7-diphenyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-6-thione (PubChem CID 1480229) has the molecular formula C15H11N5S and a molecular weight of 293.36 g/mol. Its IUPAC name is 3,7-diphenyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-6-thione.

Molecular Properties

Compound Name3,7-diphenyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-6-thione
PubChem CID1480229
Molecular FormulaC15H11N5S
Molecular Weight293.36 g/mol
Exact Mass293.07
IUPAC Name3,7-diphenyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-6-thione
SMILESS=c1[nH]n2c(-c3ccccc3)nnc2n1-c1ccccc1
InChIInChI=1S/C15H11N5S/c21-15-18-20-13(11-7-3-1-4-8-11)16-17-14(20)19(15)12-9-5-2-6-10-12/h1-10H,(H,18,21)
InChIKeyLILOKGFAYWLFMW-UHFFFAOYSA-N
XLogP3.24
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3,7-diphenyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-6-thione?
The IUPAC name of 3,7-diphenyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-6-thione (CID 1480229) is 3,7-diphenyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-6-thione.
What is the SMILES notation for 3,7-diphenyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-6-thione?
The canonical SMILES for 3,7-diphenyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-6-thione is S=c1[nH]n2c(-c3ccccc3)nnc2n1-c1ccccc1.
What is the InChIKey of 3,7-diphenyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-6-thione?
The InChIKey is LILOKGFAYWLFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5S/c21-15-18-20-13(11-7-3-1-4-8-11)16-17-14(20)19(15)12-9-5-2-6-10-12/h1-10H,(H,18,21).
What are the key properties of 3,7-diphenyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-6-thione?
3,7-diphenyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-6-thione has a molecular weight of 293.36 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diphenyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-6-thione is sourced from PubChem (CID 1480229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).