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

C14H14Cl2N4O2S — CID 163330872

IUPACethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate;hydrochloride
SMILESCCOC(=O)CC1=Nn2c(nnc2-c2ccc(Cl)cc2)SC1.Cl
InChIInChI=1S/C14H13ClN4O2S.ClH/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;1H
InChIKeyPYWGSSHTQAKNNZ-UHFFFAOYSA-N
MW373.27 g/mol
LogP3.28
Rot. Bonds4

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

ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate;hydrochloride (PubChem CID 163330872) has the molecular formula C14H14Cl2N4O2S and a molecular weight of 373.27 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;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate;hydrochloride
PubChem CID163330872
Molecular FormulaC14H14Cl2N4O2S
Molecular Weight373.27 g/mol
Exact Mass372.02
IUPAC Nameethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate;hydrochloride
SMILESCCOC(=O)CC1=Nn2c(nnc2-c2ccc(Cl)cc2)SC1.Cl
InChIInChI=1S/C14H13ClN4O2S.ClH/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;1H
InChIKeyPYWGSSHTQAKNNZ-UHFFFAOYSA-N
XLogP3.28
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-(4-chlorophenyl)-6-propan-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 56692588
6-(4-chlorophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45136664
6-(3-chlorophenyl)-3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4308361
6-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3530735
ethyl (Z)-2-[3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 6212990
3-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine
CID 14023202
ethyl 2-[6-(4-chlorophenyl)imidazo[1,2-b]pyridazin-2-yl]acetate
CID 154659114
ethyl 2-[3-(4-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate
CID 2453593
ethyl 2-[[5-(4-chlorophenyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 818299
3-(5-chloro-2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine
CID 42569340
6-(4-ethylphenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7295443
ethyl 2-[5-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-yl]acetate
CID 18708667

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;hydrochloride?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate;hydrochloride (CID 163330872) is ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate;hydrochloride.
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;hydrochloride?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate;hydrochloride is CCOC(=O)CC1=Nn2c(nnc2-c2ccc(Cl)cc2)SC1.Cl.
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;hydrochloride?
The InChIKey is PYWGSSHTQAKNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2S.ClH/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;1H.
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;hydrochloride?
ethyl 2-[3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]acetate;hydrochloride has a molecular weight of 373.27 g/mol, XLogP of 3.28, 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;hydrochloride is sourced from PubChem (CID 163330872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).