2-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate

C12H8ClN4O2S- — CID 85027557

IUPAC2-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate
SMILESO=C([O-])CC1Sc2nncn2N=C1c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN4O2S/c13-8-3-1-7(2-4-8)11-9(5-10(18)19)20-12-15-14-6-17(12)16-11/h1-4,6,9H,5H2,(H,18,19)/p-1
InChIKeyTUDJAIDMJXIZCN-UHFFFAOYSA-M
MW307.74 g/mol
LogP0.80
Rot. Bonds3

About 2-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate

2-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate (PubChem CID 85027557) has the molecular formula C12H8ClN4O2S- and a molecular weight of 307.74 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate
PubChem CID85027557
Molecular FormulaC12H8ClN4O2S-
Molecular Weight307.74 g/mol
Exact Mass307.01
IUPAC Name2-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate
SMILESO=C([O-])CC1Sc2nncn2N=C1c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN4O2S/c13-8-3-1-7(2-4-8)11-9(5-10(18)19)20-12-15-14-6-17(12)16-11/h1-4,6,9H,5H2,(H,18,19)/p-1
InChIKeyTUDJAIDMJXIZCN-UHFFFAOYSA-M
XLogP0.80
TPSA83.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate?
The IUPAC name of 2-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate (CID 85027557) is 2-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate.
What is the SMILES notation for 2-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate?
The canonical SMILES for 2-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate is O=C([O-])CC1Sc2nncn2N=C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate?
The InChIKey is TUDJAIDMJXIZCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H9ClN4O2S/c13-8-3-1-7(2-4-8)11-9(5-10(18)19)20-12-15-14-6-17(12)16-11/h1-4,6,9H,5H2,(H,18,19)/p-1.
What are the key properties of 2-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate?
2-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate has a molecular weight of 307.74 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetate is sourced from PubChem (CID 85027557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).