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

C19H17Cl2FN4O4S — CID 139581452

IUPAC(2S,3S,4R,5S,6S)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(5-fluoro-3-pyridinyl)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(-c3cncc(F)c3)nn2)[C@@H]1O
InChIInChI=1S/C19H17Cl2FN4O4S/c20-12-2-1-11(4-13(12)21)31-19-18(29)16(17(28)15(8-27)30-19)26-7-14(24-25-26)9-3-10(22)6-23-5-9/h1-7,15-19,27-29H,8H2/t15-,16+,17+,18-,19-/m0/s1
InChIKeyZZFYCTRNHGLTBJ-JKEDJMADSA-N
MW487.34 g/mol
LogP2.56
Rot. Bonds5

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

(2S,3S,4R,5S,6S)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 139581452) has the molecular formula C19H17Cl2FN4O4S and a molecular weight of 487.34 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID139581452
Molecular FormulaC19H17Cl2FN4O4S
Molecular Weight487.34 g/mol
Exact Mass486.03
IUPAC Name(2S,3S,4R,5S,6S)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(5-fluoro-3-pyridinyl)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(-c3cncc(F)c3)nn2)[C@@H]1O
InChIInChI=1S/C19H17Cl2FN4O4S/c20-12-2-1-11(4-13(12)21)31-19-18(29)16(17(28)15(8-27)30-19)26-7-14(24-25-26)9-3-10(22)6-23-5-9/h1-7,15-19,27-29H,8H2/t15-,16+,17+,18-,19-/m0/s1
InChIKeyZZFYCTRNHGLTBJ-JKEDJMADSA-N
XLogP2.56
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4R,5S,6S)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(5-fluoro-3-pyridinyl)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
2-[(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-5-oxidanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-3-yl]oxyethanoic acid
CID 138544717
2-chloro-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzonitrile
CID 122443352
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(2-chloro-4-pyridinyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797788
US10774102, Example 28
CID 122467992
US10774102, Example 37
CID 122468000
US10774102, Example 43
CID 122468002
US10774102, Example 106
CID 122468004
US10774102, Example 63
CID 122468010
US10774102, Example 100
CID 122468019
US10774102, Example 93
CID 122468020
US10774102, Example 52
CID 122468037

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2S,3S,4R,5S,6S)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 139581452) is (2S,3S,4R,5S,6S)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2S,3S,4R,5S,6S)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2S,3S,4R,5S,6S)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(5-fluoro-3-pyridinyl)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(-c3cncc(F)c3)nn2)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6S)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is ZZFYCTRNHGLTBJ-JKEDJMADSA-N. The full InChI is InChI=1S/C19H17Cl2FN4O4S/c20-12-2-1-11(4-13(12)21)31-19-18(29)16(17(28)15(8-27)30-19)26-7-14(24-25-26)9-3-10(22)6-23-5-9/h1-7,15-19,27-29H,8H2/t15-,16+,17+,18-,19-/m0/s1.
What are the key properties of (2S,3S,4R,5S,6S)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
(2S,3S,4R,5S,6S)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 487.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6S)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 139581452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).