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

C21H22N4O2S — CID 8669851

IUPAC(7S)-6-(2-ethoxyphenyl)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCOc1ccc(-c2nnc3n2N=C(c2ccccc2OCC)[C@H](C)S3)cc1
InChIInChI=1S/C21H22N4O2S/c1-4-26-16-12-10-15(11-13-16)20-22-23-21-25(20)24-19(14(3)28-21)17-8-6-7-9-18(17)27-5-2/h6-14H,4-5H2,1-3H3/t14-/m0/s1
InChIKeyUNKQILXIJIEDJC-AWEZNQCLSA-N
MW394.50 g/mol
LogP4.49
Rot. Bonds6

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

(7S)-6-(2-ethoxyphenyl)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 8669851) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (7S)-6-(2-ethoxyphenyl)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name(7S)-6-(2-ethoxyphenyl)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID8669851
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name(7S)-6-(2-ethoxyphenyl)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCOc1ccc(-c2nnc3n2N=C(c2ccccc2OCC)[C@H](C)S3)cc1
InChIInChI=1S/C21H22N4O2S/c1-4-26-16-12-10-15(11-13-16)20-22-23-21-25(20)24-19(14(3)28-21)17-8-6-7-9-18(17)27-5-2/h6-14H,4-5H2,1-3H3/t14-/m0/s1
InChIKeyUNKQILXIJIEDJC-AWEZNQCLSA-N
XLogP4.49
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7R)-6-(2-ethoxyphenyl)-7-methyl-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669716
2-[(7S)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol
CID 135763091
(7S)-3-(3,4-dimethoxyphenyl)-6-(2-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669793
(7R)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669836
(7R)-6-(4-ethoxyphenyl)-7-methyl-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669808
(7R)-7-methyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669691
2-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol
CID 135763071
(7R)-6-(4-methoxyphenyl)-7-methyl-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669860
(7R)-7-methyl-3-(4-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669710
6-(2-bromophenyl)-3-(4-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3789928
(7R)-3-(2,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 39965905
1-ethoxy-2-[4-(4-phenylphenyl)phenyl]benzene
CID 151505413

Frequently Asked Questions

What is the IUPAC name of (7S)-6-(2-ethoxyphenyl)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of (7S)-6-(2-ethoxyphenyl)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 8669851) is (7S)-6-(2-ethoxyphenyl)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for (7S)-6-(2-ethoxyphenyl)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for (7S)-6-(2-ethoxyphenyl)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCOc1ccc(-c2nnc3n2N=C(c2ccccc2OCC)[C@H](C)S3)cc1.
What is the InChIKey of (7S)-6-(2-ethoxyphenyl)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is UNKQILXIJIEDJC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-4-26-16-12-10-15(11-13-16)20-22-23-21-25(20)24-19(14(3)28-21)17-8-6-7-9-18(17)27-5-2/h6-14H,4-5H2,1-3H3/t14-/m0/s1.
What are the key properties of (7S)-6-(2-ethoxyphenyl)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
(7S)-6-(2-ethoxyphenyl)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 394.50 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-6-(2-ethoxyphenyl)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 8669851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).