ethyl 2-[3-(4-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate

C15H16N4O3S — CID 2453593

IUPACethyl 2-[3-(4-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate
SMILESCCOC(=O)CC1=CSc2nnc(-c3ccc(OC)cc3)n2N1
InChIInChI=1S/C15H16N4O3S/c1-3-22-13(20)8-11-9-23-15-17-16-14(19(15)18-11)10-4-6-12(21-2)7-5-10/h4-7,9,18H,3,8H2,1-2H3
InChIKeyAKDSZBOZKNRGOB-UHFFFAOYSA-N
MW332.39 g/mol
LogP2.40
Rot. Bonds5

About ethyl 2-[3-(4-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate

ethyl 2-[3-(4-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate (PubChem CID 2453593) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is ethyl 2-[3-(4-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate
PubChem CID2453593
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Nameethyl 2-[3-(4-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate
SMILESCCOC(=O)CC1=CSc2nnc(-c3ccc(OC)cc3)n2N1
InChIInChI=1S/C15H16N4O3S/c1-3-22-13(20)8-11-9-23-15-17-16-14(19(15)18-11)10-4-6-12(21-2)7-5-10/h4-7,9,18H,3,8H2,1-2H3
InChIKeyAKDSZBOZKNRGOB-UHFFFAOYSA-N
XLogP2.40
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate (CID 2453593) is ethyl 2-[3-(4-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate is CCOC(=O)CC1=CSc2nnc(-c3ccc(OC)cc3)n2N1.
What is the InChIKey of ethyl 2-[3-(4-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate?
The InChIKey is AKDSZBOZKNRGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-3-22-13(20)8-11-9-23-15-17-16-14(19(15)18-11)10-4-6-12(21-2)7-5-10/h4-7,9,18H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[3-(4-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate?
ethyl 2-[3-(4-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate has a molecular weight of 332.39 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate is sourced from PubChem (CID 2453593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).