6-iodo-2-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine

C11H10IN3S — CID 11382310

IUPAC6-iodo-2-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine
SMILESIC1CSc2nc(-c3ccccc3)nn2C1
InChIInChI=1S/C11H10IN3S/c12-9-6-15-11(16-7-9)13-10(14-15)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyBWGGIRQURWJAJS-UHFFFAOYSA-N
MW343.19 g/mol
LogP2.85
Rot. Bonds1

About 6-iodo-2-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine

6-iodo-2-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine (PubChem CID 11382310) has the molecular formula C11H10IN3S and a molecular weight of 343.19 g/mol. Its IUPAC name is 6-iodo-2-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine.

Molecular Properties

Compound Name6-iodo-2-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine
PubChem CID11382310
Molecular FormulaC11H10IN3S
Molecular Weight343.19 g/mol
Exact Mass342.96
IUPAC Name6-iodo-2-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine
SMILESIC1CSc2nc(-c3ccccc3)nn2C1
InChIInChI=1S/C11H10IN3S/c12-9-6-15-11(16-7-9)13-10(14-15)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyBWGGIRQURWJAJS-UHFFFAOYSA-N
XLogP2.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine?
The IUPAC name of 6-iodo-2-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine (CID 11382310) is 6-iodo-2-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine.
What is the SMILES notation for 6-iodo-2-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine?
The canonical SMILES for 6-iodo-2-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine is IC1CSc2nc(-c3ccccc3)nn2C1.
What is the InChIKey of 6-iodo-2-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine?
The InChIKey is BWGGIRQURWJAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10IN3S/c12-9-6-15-11(16-7-9)13-10(14-15)8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of 6-iodo-2-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine?
6-iodo-2-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine has a molecular weight of 343.19 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazine is sourced from PubChem (CID 11382310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).