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

C21H19Cl2F2N3O5S — CID 122468045

IUPAC(2R,4S,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([C@@H]3C(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-FUEPZEPRSA-N
MW534.37 g/mol
LogP3.31
Rot. Bonds6

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

(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 122468045) has the molecular formula C21H19Cl2F2N3O5S and a molecular weight of 534.37 g/mol. Its IUPAC name is (2R,4S,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,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID122468045
Molecular FormulaC21H19Cl2F2N3O5S
Molecular Weight534.37 g/mol
Exact Mass533.04
IUPAC Name(2R,4S,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([C@@H]3C(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-FUEPZEPRSA-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,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443390
US10774102, Example 52
CID 122468037
US10774102, Example 62
CID 122468046
US10774102, Example 75
CID 122468079
US10774102, Example 74
CID 122468084
US10774102, Example 59
CID 122468094
US10774102, Example 3
CID 122468136
US10774102, Example 19
CID 122468143
US10774102, Example 36
CID 122468145
US10774102, Example 24
CID 122468152
US10774102, Example 31
CID 122468156
US10774102, Example 42
CID 122468178

Frequently Asked Questions

What is the IUPAC name of (2R,4S,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,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 122468045) is (2R,4S,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,4S,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,4S,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([C@@H]3C(O)[C@@H](Sc4ccc(Cl)c(Cl)c4)OC(CO)[C@@H]3O)nn2)cc1F.
What is the InChIKey of (2R,4S,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-FUEPZEPRSA-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,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(3,5-difluoro-4-methoxyphenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
(2R,4S,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,4S,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 122468045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).