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

C14H13ClN4O2S — CID 876505

IUPACethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate
SMILESCCOC(=O)CC1=Nn2c(nnc2-c2ccc(Cl)cc2)SC1
InChIInChI=1S/C14H13ClN4O2S/c1-2-21-12(20)7-11-8-22-14-17-16-13(19(14)18-11)9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyKNIFJPVNONZEMF-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.86
Rot. Bonds4

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

ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate (PubChem CID 876505) has the molecular formula C14H13ClN4O2S and a molecular weight of 336.80 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate
PubChem CID876505
Molecular FormulaC14H13ClN4O2S
Molecular Weight336.80 g/mol
Exact Mass336.04
IUPAC Nameethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate
SMILESCCOC(=O)CC1=Nn2c(nnc2-c2ccc(Cl)cc2)SC1
InChIInChI=1S/C14H13ClN4O2S/c1-2-21-12(20)7-11-8-22-14-17-16-13(19(14)18-11)9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyKNIFJPVNONZEMF-UHFFFAOYSA-N
XLogP2.86
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate (CID 876505) is ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate is CCOC(=O)CC1=Nn2c(nnc2-c2ccc(Cl)cc2)SC1.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate?
The InChIKey is KNIFJPVNONZEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2S/c1-2-21-12(20)7-11-8-22-14-17-16-13(19(14)18-11)9-3-5-10(15)6-4-9/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate?
ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate has a molecular weight of 336.80 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate is sourced from PubChem (CID 876505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).