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

C16H12N4S — CID 736621

IUPAC3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)cc1
InChIInChI=1S/C16H12N4S/c1-3-7-12(8-4-1)14-11-21-16-18-17-15(20(16)19-14)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyKKMLKOAASIIFME-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.30
Rot. Bonds2

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

3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 736621) has the molecular formula C16H12N4S and a molecular weight of 292.37 g/mol. Its IUPAC name is 3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID736621
Molecular FormulaC16H12N4S
Molecular Weight292.37 g/mol
Exact Mass292.08
IUPAC Name3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESc1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)cc1
InChIInChI=1S/C16H12N4S/c1-3-7-12(8-4-1)14-11-21-16-18-17-15(20(16)19-14)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyKKMLKOAASIIFME-UHFFFAOYSA-N
XLogP3.30
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,6-Diphenyl-1,2,4-triazolo(3,4-b)(1,3,4)thiadiazole
CID 206167
5-phenyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole
CID 2133314
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
4-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzonitrile
CID 665032
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-benzyl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 972549
3-Butylsulfanyl-4-methyl-5-p-tolyl-4H-[1,2,4]triazole
CID 3167975

Frequently Asked Questions

What is the IUPAC name of 3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 736621) is 3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is c1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)cc1.
What is the InChIKey of 3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is KKMLKOAASIIFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S/c1-3-7-12(8-4-1)14-11-21-16-18-17-15(20(16)19-14)13-9-5-2-6-10-13/h1-10H,11H2.
What are the key properties of 3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 292.37 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 736621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).