(7R)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one

C18H14FN3O2S — CID 1192950

IUPAC(7R)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one
SMILESCOc1ccc(-c2nnc3n2C(=O)C[C@H](c2ccc(F)cc2)S3)cc1
InChIInChI=1S/C18H14FN3O2S/c1-24-14-8-4-12(5-9-14)17-20-21-18-22(17)16(23)10-15(25-18)11-2-6-13(19)7-3-11/h2-9,15H,10H2,1H3/t15-/m1/s1
InChIKeyGGILFOGMBVKTAY-OAHLLOKOSA-N
MW355.39 g/mol
LogP3.97
Rot. Bonds3

About (7R)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one

(7R)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one (PubChem CID 1192950) has the molecular formula C18H14FN3O2S and a molecular weight of 355.39 g/mol. Its IUPAC name is (7R)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one.

Molecular Properties

Compound Name(7R)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one
PubChem CID1192950
Molecular FormulaC18H14FN3O2S
Molecular Weight355.39 g/mol
Exact Mass355.08
IUPAC Name(7R)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one
SMILESCOc1ccc(-c2nnc3n2C(=O)C[C@H](c2ccc(F)cc2)S3)cc1
InChIInChI=1S/C18H14FN3O2S/c1-24-14-8-4-12(5-9-14)17-20-21-18-22(17)16(23)10-15(25-18)11-2-6-13(19)7-3-11/h2-9,15H,10H2,1H3/t15-/m1/s1
InChIKeyGGILFOGMBVKTAY-OAHLLOKOSA-N
XLogP3.97
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-3-(4-methoxyphenyl)-7-naphthalen-1-yl-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one
CID 1192948
(5S)-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 1192930
5-(4-methoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 2916637
(5R)-2,5-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 699857
(5S)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 1045322
(6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052127
7-naphthalen-1-yl-3-phenyl-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one
CID 21238274
N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27443210
6-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088222
(6R)-6-(2-methoxyphenyl)-3-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052137
(5R)-5-(4-fluorophenyl)-2-(3-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 7160452
6-(4-fluorophenyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 854617

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one?
The IUPAC name of (7R)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one (CID 1192950) is (7R)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one.
What is the SMILES notation for (7R)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one?
The canonical SMILES for (7R)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one is COc1ccc(-c2nnc3n2C(=O)C[C@H](c2ccc(F)cc2)S3)cc1.
What is the InChIKey of (7R)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one?
The InChIKey is GGILFOGMBVKTAY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H14FN3O2S/c1-24-14-8-4-12(5-9-14)17-20-21-18-22(17)16(23)10-15(25-18)11-2-6-13(19)7-3-11/h2-9,15H,10H2,1H3/t15-/m1/s1.
What are the key properties of (7R)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one?
(7R)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one has a molecular weight of 355.39 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(4-fluorophenyl)-3-(4-methoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one is sourced from PubChem (CID 1192950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).