(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

C25H24Cl2FN5O5S — CID 172559704

IUPAC(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
SMILESOC[C@H]1O[C@@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)cc(COCc4ncc[nH]4)c3)nn2)[C@H]1O
InChIInChI=1S/C25H24Cl2FN5O5S/c26-17-2-1-16(8-18(17)27)39-25-24(36)22(23(35)20(10-34)38-25)33-9-19(31-32-33)14-5-13(6-15(28)7-14)11-37-12-21-29-3-4-30-21/h1-9,20,22-25,34-36H,10-12H2,(H,29,30)/t20-,22+,23+,24-,25+/m1/s1
InChIKeyDGRPBPAFKIIRNT-MASZLTEFSA-N
MW596.47 g/mol
LogP3.60
Rot. Bonds9

About (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

(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 (PubChem CID 172559704) has the molecular formula C25H24Cl2FN5O5S and a molecular weight of 596.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172559704
Molecular FormulaC25H24Cl2FN5O5S
Molecular Weight596.47 g/mol
Exact Mass595.09
IUPAC Name(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
SMILESOC[C@H]1O[C@@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)cc(COCc4ncc[nH]4)c3)nn2)[C@H]1O
InChIInChI=1S/C25H24Cl2FN5O5S/c26-17-2-1-16(8-18(17)27)39-25-24(36)22(23(35)20(10-34)38-25)33-9-19(31-32-33)14-5-13(6-15(28)7-14)11-37-12-21-29-3-4-30-21/h1-9,20,22-25,34-36H,10-12H2,(H,29,30)/t20-,22+,23+,24-,25+/m1/s1
InChIKeyDGRPBPAFKIIRNT-MASZLTEFSA-N
XLogP3.60
TPSA138.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.47
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC[C@H]1O[C@@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)cc(COCc4ncc[nH]4)c3)nn2)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is DGRPBPAFKIIRNT-MASZLTEFSA-N. The full InChI is InChI=1S/C25H24Cl2FN5O5S/c26-17-2-1-16(8-18(17)27)39-25-24(36)22(23(35)20(10-34)38-25)33-9-19(31-32-33)14-5-13(6-15(28)7-14)11-37-12-21-29-3-4-30-21/h1-9,20,22-25,34-36H,10-12H2,(H,29,30)/t20-,22+,23+,24-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 596.47 g/mol, XLogP of 3.60, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172559704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).