6-(3-chloro-4-ethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C19H17ClN4O2S — CID 22588379

IUPAC6-(3-chloro-4-ethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCOc1ccc(C2=Nn3c(nnc3-c3cccc(OC)c3)SC2)cc1Cl
InChIInChI=1S/C19H17ClN4O2S/c1-3-26-17-8-7-12(10-15(17)20)16-11-27-19-22-21-18(24(19)23-16)13-5-4-6-14(9-13)25-2/h4-10H,3,11H2,1-2H3
InChIKeyIUNJDDDKWVXZMR-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.36
Rot. Bonds5

About 6-(3-chloro-4-ethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(3-chloro-4-ethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 22588379) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is 6-(3-chloro-4-ethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(3-chloro-4-ethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID22588379
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC Name6-(3-chloro-4-ethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCOc1ccc(C2=Nn3c(nnc3-c3cccc(OC)c3)SC2)cc1Cl
InChIInChI=1S/C19H17ClN4O2S/c1-3-26-17-8-7-12(10-15(17)20)16-11-27-19-22-21-18(24(19)23-16)13-5-4-6-14(9-13)25-2/h4-10H,3,11H2,1-2H3
InChIKeyIUNJDDDKWVXZMR-UHFFFAOYSA-N
XLogP4.36
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-ethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(3-chloro-4-ethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 22588379) is 6-(3-chloro-4-ethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(3-chloro-4-ethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(3-chloro-4-ethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCOc1ccc(C2=Nn3c(nnc3-c3cccc(OC)c3)SC2)cc1Cl.
What is the InChIKey of 6-(3-chloro-4-ethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is IUNJDDDKWVXZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-3-26-17-8-7-12(10-15(17)20)16-11-27-19-22-21-18(24(19)23-16)13-5-4-6-14(9-13)25-2/h4-10H,3,11H2,1-2H3.
What are the key properties of 6-(3-chloro-4-ethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(3-chloro-4-ethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 400.89 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-ethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 22588379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).