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

C12H12N4O2S2 — CID 700965

IUPACethyl 2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetate
SMILESCCOC(=O)CC1=Nn2c(nnc2-c2cccs2)SC1
InChIInChI=1S/C12H12N4O2S2/c1-2-18-10(17)6-8-7-20-12-14-13-11(16(12)15-8)9-4-3-5-19-9/h3-5H,2,6-7H2,1H3
InChIKeyGMCWXHUWHFUMQH-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.27
Rot. Bonds4

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

ethyl 2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetate (PubChem CID 700965) has the molecular formula C12H12N4O2S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is ethyl 2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetate
PubChem CID700965
Molecular FormulaC12H12N4O2S2
Molecular Weight308.39 g/mol
Exact Mass308.04
IUPAC Nameethyl 2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetate
SMILESCCOC(=O)CC1=Nn2c(nnc2-c2cccs2)SC1
InChIInChI=1S/C12H12N4O2S2/c1-2-18-10(17)6-8-7-20-12-14-13-11(16(12)15-8)9-4-3-5-19-9/h3-5H,2,6-7H2,1H3
InChIKeyGMCWXHUWHFUMQH-UHFFFAOYSA-N
XLogP2.27
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetate with MolForge

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Related Compounds

[4-(3-Methoxy-propyl)-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid cyclohexyl ester
CID 644522
2-{[4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 3871412
6-methyl-3-(2-thienyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 848918
Methyl 2-(4-methyl-5-(2-thienyl)-1,2,4-triazol-3-ylthio)acetate
CID 6468009
[(4-Methyl-5-thien-2-yl-4H-1,2,4-triazol-3-yl)thio]acetic acid
CID 860468
2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetohydrazide
CID 2727843
Ethyl 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 2815098
3-[(4-Cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-methyloxolan-2-one
CID 16293045
ethyl (Z)-3-(4-fluorophenyl)-2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate
CID 9448668
ethyl (Z)-3-(2-fluorophenyl)-2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate
CID 24429634
ethyl (Z)-3-(3-fluorophenyl)-2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate
CID 24429635
ethyl (Z)-3-(3,4-difluorophenyl)-2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)prop-2-enoate
CID 36113034

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetate?
The IUPAC name of ethyl 2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetate (CID 700965) is ethyl 2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetate.
What is the SMILES notation for ethyl 2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetate?
The canonical SMILES for ethyl 2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetate is CCOC(=O)CC1=Nn2c(nnc2-c2cccs2)SC1.
What is the InChIKey of ethyl 2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetate?
The InChIKey is GMCWXHUWHFUMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S2/c1-2-18-10(17)6-8-7-20-12-14-13-11(16(12)15-8)9-4-3-5-19-9/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetate?
ethyl 2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetate has a molecular weight of 308.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-thiophen-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetate is sourced from PubChem (CID 700965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).