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

C17H10Cl2FN3OS — CID 1248967

IUPAC(5R)-2-(3,4-dichlorophenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESO=C1C[C@H](c2cccc(F)c2)Sc2nc(-c3ccc(Cl)c(Cl)c3)nn21
InChIInChI=1S/C17H10Cl2FN3OS/c18-12-5-4-10(7-13(12)19)16-21-17-23(22-16)15(24)8-14(25-17)9-2-1-3-11(20)6-9/h1-7,14H,8H2/t14-/m1/s1
InChIKeyMMKBNXUZWCEREE-CQSZACIVSA-N
MW394.26 g/mol
LogP5.27
Rot. Bonds2

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

(5R)-2-(3,4-dichlorophenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (PubChem CID 1248967) has the molecular formula C17H10Cl2FN3OS and a molecular weight of 394.26 g/mol. Its IUPAC name is (5R)-2-(3,4-dichlorophenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.

Molecular Properties

Compound Name(5R)-2-(3,4-dichlorophenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
PubChem CID1248967
Molecular FormulaC17H10Cl2FN3OS
Molecular Weight394.26 g/mol
Exact Mass392.99
IUPAC Name(5R)-2-(3,4-dichlorophenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
SMILESO=C1C[C@H](c2cccc(F)c2)Sc2nc(-c3ccc(Cl)c(Cl)c3)nn21
InChIInChI=1S/C17H10Cl2FN3OS/c18-12-5-4-10(7-13(12)19)16-21-17-23(22-16)15(24)8-14(25-17)9-2-1-3-11(20)6-9/h1-7,14H,8H2/t14-/m1/s1
InChIKeyMMKBNXUZWCEREE-CQSZACIVSA-N
XLogP5.27
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.26
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-2,5-bis(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 699857
(5R)-5-(4-fluorophenyl)-2-(3-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 7160452
2-(3-methylphenyl)-5-phenyl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 4229508
(5S)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 1045322
5-(4-methoxyphenyl)-2-(4-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 2916637
2-(3-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 82357957
(5R)-2-phenyl-5-thiophen-2-yl-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 950050
2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 82357933
2-[5-(3,4-dichlorophenyl)-2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(3-fluorophenyl)-5-methyl-4H-pyrazol-2-ium-3-carboxylic acid
CID 153278955
(2R)-2-(3-fluorophenyl)-3-[2-[(2R)-2-(3-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 3066277
5-[(3-fluorophenyl)methyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 20878146
4-(3-fluorophenyl)-1-quinolin-8-ylazetidin-2-one
CID 73426556

Frequently Asked Questions

What is the IUPAC name of (5R)-2-(3,4-dichlorophenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The IUPAC name of (5R)-2-(3,4-dichlorophenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (CID 1248967) is (5R)-2-(3,4-dichlorophenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one.
What is the SMILES notation for (5R)-2-(3,4-dichlorophenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The canonical SMILES for (5R)-2-(3,4-dichlorophenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is O=C1C[C@H](c2cccc(F)c2)Sc2nc(-c3ccc(Cl)c(Cl)c3)nn21.
What is the InChIKey of (5R)-2-(3,4-dichlorophenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
The InChIKey is MMKBNXUZWCEREE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H10Cl2FN3OS/c18-12-5-4-10(7-13(12)19)16-21-17-23(22-16)15(24)8-14(25-17)9-2-1-3-11(20)6-9/h1-7,14H,8H2/t14-/m1/s1.
What are the key properties of (5R)-2-(3,4-dichlorophenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one?
(5R)-2-(3,4-dichlorophenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one has a molecular weight of 394.26 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-(3,4-dichlorophenyl)-5-(3-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one is sourced from PubChem (CID 1248967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).