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

C19H17FN4OS — CID 8669836

IUPAC(7R)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCOc1ccc(-c2nnc3n2N=C(c2ccc(F)cc2)[C@@H](C)S3)cc1
InChIInChI=1S/C19H17FN4OS/c1-3-25-16-10-6-14(7-11-16)18-21-22-19-24(18)23-17(12(2)26-19)13-4-8-15(20)9-5-13/h4-12H,3H2,1-2H3/t12-/m1/s1
InChIKeyFMQOBPOMELYTRG-GFCCVEGCSA-N
MW368.44 g/mol
LogP4.23
Rot. Bonds4

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

(7R)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 8669836) has the molecular formula C19H17FN4OS and a molecular weight of 368.44 g/mol. Its IUPAC name is (7R)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name(7R)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID8669836
Molecular FormulaC19H17FN4OS
Molecular Weight368.44 g/mol
Exact Mass368.11
IUPAC Name(7R)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCOc1ccc(-c2nnc3n2N=C(c2ccc(F)cc2)[C@@H](C)S3)cc1
InChIInChI=1S/C19H17FN4OS/c1-3-25-16-10-6-14(7-11-16)18-21-22-19-24(18)23-17(12(2)26-19)13-4-8-15(20)9-5-13/h4-12H,3H2,1-2H3/t12-/m1/s1
InChIKeyFMQOBPOMELYTRG-GFCCVEGCSA-N
XLogP4.23
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7S)-6-(2-ethoxyphenyl)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669851
(7R)-6-(4-ethoxyphenyl)-7-methyl-3-(3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669808
2-[(7S)-3-(4-ethoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol
CID 135763091
(7R)-6-(2-ethoxyphenyl)-7-methyl-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669716
(7R)-7-methyl-3,6-diphenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669691
(7R)-7-methyl-3-(4-methylphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669710
(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)-6-(4-methoxyphenyl)-7-methyl-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 8669860
(7R)-3-(2,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 39965905
2-[(7R)-3-(4-chlorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]phenol
CID 135763071
6-(4-methoxyphenyl)-7-methyl-3-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 162678475
ethane;1-ethoxy-4-fluorobenzene
CID 143106824

Frequently Asked Questions

What is the IUPAC name of (7R)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of (7R)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 8669836) is (7R)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for (7R)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for (7R)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCOc1ccc(-c2nnc3n2N=C(c2ccc(F)cc2)[C@@H](C)S3)cc1.
What is the InChIKey of (7R)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is FMQOBPOMELYTRG-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17FN4OS/c1-3-25-16-10-6-14(7-11-16)18-21-22-19-24(18)23-17(12(2)26-19)13-4-8-15(20)9-5-13/h4-12H,3H2,1-2H3/t12-/m1/s1.
What are the key properties of (7R)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
(7R)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 368.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-(4-ethoxyphenyl)-6-(4-fluorophenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 8669836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).