3-phenyl-6H-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-thione

C10H7N5S — CID 121215591

IUPAC3-phenyl-6H-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-thione
SMILESS=c1[nH]ncc2nnc(-c3ccccc3)n12
InChIInChI=1S/C10H7N5S/c16-10-14-11-6-8-12-13-9(15(8)10)7-4-2-1-3-5-7/h1-6H,(H,14,16)
InChIKeyOFBJJMBCSDYBOX-UHFFFAOYSA-N
MW229.27 g/mol
LogP1.85
Rot. Bonds1

About 3-phenyl-6H-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-thione

3-phenyl-6H-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-thione (PubChem CID 121215591) has the molecular formula C10H7N5S and a molecular weight of 229.27 g/mol. Its IUPAC name is 3-phenyl-6H-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-thione.

Molecular Properties

Compound Name3-phenyl-6H-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-thione
PubChem CID121215591
Molecular FormulaC10H7N5S
Molecular Weight229.27 g/mol
Exact Mass229.04
IUPAC Name3-phenyl-6H-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-thione
SMILESS=c1[nH]ncc2nnc(-c3ccccc3)n12
InChIInChI=1S/C10H7N5S/c16-10-14-11-6-8-12-13-9(15(8)10)7-4-2-1-3-5-7/h1-6H,(H,14,16)
InChIKeyOFBJJMBCSDYBOX-UHFFFAOYSA-N
XLogP1.85
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-5-phenoxy-3-phenyl-[1,2,4]triazolo[4,3-a]pyridine
CID 66858405
4-hydroxy-3,5-diphenyl-1,2,4-triazole
CID 14382453
5-methyl-1-phenyl-[1,2,4]triazolo[4,3-a]quinoline
CID 14666362
1-(3-phenyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl)ethanamine
CID 83871147
5,8-dimethyl-3-phenyl-[1,2,4]triazolo[4,3-a]pyrazine
CID 614138
3,7-diphenyl-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-6-thione
CID 1480229
6-methyl-5-phenyl-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-3-thione
CID 89466120
4-(dicyclopropylmethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 61482690
N-methyl-1-(3-phenyl-[1,2,4]triazolo[4,3-a]pyridin-5-yl)methanamine
CID 83871146
4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22830448
methane;5-phenyl-1H-pyrazole-4-thiol
CID 143880093
8-methyl-3-phenyl-6H-[1,2,4]triazolo[4,3-c]pyrimidin-5-one
CID 135545328

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6H-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-thione?
The IUPAC name of 3-phenyl-6H-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-thione (CID 121215591) is 3-phenyl-6H-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-thione.
What is the SMILES notation for 3-phenyl-6H-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-thione?
The canonical SMILES for 3-phenyl-6H-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-thione is S=c1[nH]ncc2nnc(-c3ccccc3)n12.
What is the InChIKey of 3-phenyl-6H-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-thione?
The InChIKey is OFBJJMBCSDYBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5S/c16-10-14-11-6-8-12-13-9(15(8)10)7-4-2-1-3-5-7/h1-6H,(H,14,16).
What are the key properties of 3-phenyl-6H-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-thione?
3-phenyl-6H-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-thione has a molecular weight of 229.27 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6H-[1,2,4]triazolo[4,3-d][1,2,4]triazine-5-thione is sourced from PubChem (CID 121215591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).