3-benzyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C17H14N4S — CID 972549

IUPAC3-benzyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1ccc(Cc2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIInChI=1S/C17H14N4S/c1-3-7-13(8-4-1)11-16-18-19-17-21(16)20-15(12-22-17)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyYYXXBSHGMSTXLV-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.23
Rot. Bonds3

About 3-benzyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-benzyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 972549) has the molecular formula C17H14N4S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-benzyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-benzyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID972549
Molecular FormulaC17H14N4S
Molecular Weight306.39 g/mol
Exact Mass306.09
IUPAC Name3-benzyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1ccc(Cc2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIInChI=1S/C17H14N4S/c1-3-7-13(8-4-1)11-16-18-19-17-21(16)20-15(12-22-17)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyYYXXBSHGMSTXLV-UHFFFAOYSA-N
XLogP3.23
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Sdccgsbi-0661640.P001
CID 4878328
6-(4-methylphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine hydrobromide
CID 18558543
3-Ethyl-6-phenyl-7H-[1,2,4]triazolo[3,4-B][1,3,4]thiadiazine hydrobromide
CID 24747650
3-(3-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662651
3-(2-fluorophenyl)-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662995
6-(2-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 665805
6-(2-bromophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 665806
6-(2-bromophenyl)-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 665856
3-(4-bromophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 5253400
3-(4-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4440751
6-(4-fluorophenyl)-3-[(2-fluorophenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3272407
6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3561246

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-benzyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 972549) is 3-benzyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-benzyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-benzyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is c1ccc(Cc2nnc3n2N=C(c2ccccc2)CS3)cc1.
What is the InChIKey of 3-benzyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is YYXXBSHGMSTXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S/c1-3-7-13(8-4-1)11-16-18-19-17-21(16)20-15(12-22-17)14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of 3-benzyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-benzyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 306.39 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 972549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).