(2R,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol

C21H19Cl2F2N3O5S — CID 148827212

IUPAC(2R,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCOc1c(F)cc(-c2cn(C3C(O)[C@@H](Sc4ccc(Cl)c(Cl)c4)OC(CO)[C@@H]3O)nn2)cc1F
InChIInChI=1S/C21H19Cl2F2N3O5S/c1-32-20-13(24)4-9(5-14(20)25)15-7-28(27-26-15)17-18(30)16(8-29)33-21(19(17)31)34-10-2-3-11(22)12(23)6-10/h2-7,16-19,21,29-31H,8H2,1H3/t16?,17?,18-,19?,21+/m0/s1
InChIKeyOSYSVBZOODXJPM-VTZPZXTDSA-N
MW534.37 g/mol
LogP3.31
Rot. Bonds6

About (2R,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol

(2R,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 148827212) has the molecular formula C21H19Cl2F2N3O5S and a molecular weight of 534.37 g/mol. Its IUPAC name is (2R,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID148827212
Molecular FormulaC21H19Cl2F2N3O5S
Molecular Weight534.37 g/mol
Exact Mass533.04
IUPAC Name(2R,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCOc1c(F)cc(-c2cn(C3C(O)[C@@H](Sc4ccc(Cl)c(Cl)c4)OC(CO)[C@@H]3O)nn2)cc1F
InChIInChI=1S/C21H19Cl2F2N3O5S/c1-32-20-13(24)4-9(5-14(20)25)15-7-28(27-26-15)17-18(30)16(8-29)33-21(19(17)31)34-10-2-3-11(22)12(23)6-10/h2-7,16-19,21,29-31H,8H2,1H3/t16?,17?,18-,19?,21+/m0/s1
InChIKeyOSYSVBZOODXJPM-VTZPZXTDSA-N
XLogP3.31
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.37
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 162699952
(2R,3R,4S,5R,6R)-2-(4-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443407
(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443457
(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(4-thiophen-3-yltriazol-1-yl)oxane-3,5-diol
CID 139328189
(2R,4S,5R)-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122468143
2-[(2R,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetic acid
CID 163984257
(3R,4S,6R)-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 140821042
(3R,4S,6R)-2-(hydroxymethyl)-6-(2,4,5-trichlorophenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122468145
(3R,4S,6R)-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122467994
(2R,5R)-4-[4-(2-chloro-1,3-thiazol-4-yl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 142620379
(2S,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-[3-fluoro-5-(1H-imidazol-2-ylmethoxymethyl)phenyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 172559704
(2R,4S,5R)-2-[3-(fluoromethoxy)phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122468144

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2R,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 148827212) is (2R,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2R,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2R,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol is COc1c(F)cc(-c2cn(C3C(O)[C@@H](Sc4ccc(Cl)c(Cl)c4)OC(CO)[C@@H]3O)nn2)cc1F.
What is the InChIKey of (2R,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is OSYSVBZOODXJPM-VTZPZXTDSA-N. The full InChI is InChI=1S/C21H19Cl2F2N3O5S/c1-32-20-13(24)4-9(5-14(20)25)15-7-28(27-26-15)17-18(30)16(8-29)33-21(19(17)31)34-10-2-3-11(22)12(23)6-10/h2-7,16-19,21,29-31H,8H2,1H3/t16?,17?,18-,19?,21+/m0/s1.
What are the key properties of (2R,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
(2R,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 534.37 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 148827212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).