6-phenyl-2,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-3-thione

C10H8N4S2 — CID 139222454

IUPAC6-phenyl-2,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-3-thione
SMILESS=c1[nH]nc2n1N=C(c1ccccc1)CS2
InChIInChI=1S/C10H8N4S2/c15-9-11-12-10-14(9)13-8(6-16-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,15)
InChIKeyLFXZBNCPDRAQMB-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.30
Rot. Bonds1

About 6-phenyl-2,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-3-thione

6-phenyl-2,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-3-thione (PubChem CID 139222454) has the molecular formula C10H8N4S2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 6-phenyl-2,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-3-thione.

Molecular Properties

Compound Name6-phenyl-2,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-3-thione
PubChem CID139222454
Molecular FormulaC10H8N4S2
Molecular Weight248.34 g/mol
Exact Mass248.02
IUPAC Name6-phenyl-2,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-3-thione
SMILESS=c1[nH]nc2n1N=C(c1ccccc1)CS2
InChIInChI=1S/C10H8N4S2/c15-9-11-12-10-14(9)13-8(6-16-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,15)
InChIKeyLFXZBNCPDRAQMB-UHFFFAOYSA-N
XLogP2.30
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.30
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 6-phenyl-2,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-3-thione?
The IUPAC name of 6-phenyl-2,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-3-thione (CID 139222454) is 6-phenyl-2,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-3-thione.
What is the SMILES notation for 6-phenyl-2,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-3-thione?
The canonical SMILES for 6-phenyl-2,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-3-thione is S=c1[nH]nc2n1N=C(c1ccccc1)CS2.
What is the InChIKey of 6-phenyl-2,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-3-thione?
The InChIKey is LFXZBNCPDRAQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4S2/c15-9-11-12-10-14(9)13-8(6-16-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,15).
What are the key properties of 6-phenyl-2,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-3-thione?
6-phenyl-2,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-3-thione has a molecular weight of 248.34 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-3-thione is sourced from PubChem (CID 139222454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).