(3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

C20H19Cl2FN4O4S — CID 162699949

IUPAC(3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCOC1[C@@H](Sc2cncc(Cl)c2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2ccc(Cl)c(F)c2)nn1
InChIInChI=1S/C20H19Cl2FN4O4S/c1-30-19-17(27-8-15(25-26-27)10-2-3-13(22)14(23)4-10)18(29)16(9-28)31-20(19)32-12-5-11(21)6-24-7-12/h2-8,16-20,28-29H,9H2,1H3/t16?,17-,18-,19?,20+/m0/s1
InChIKeyOZXXKHJTWBIQMU-YODPDHEQSA-N
MW501.37 g/mol
LogP3.21
Rot. Bonds6

About (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

(3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 162699949) has the molecular formula C20H19Cl2FN4O4S and a molecular weight of 501.37 g/mol. Its IUPAC name is (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name(3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
PubChem CID162699949
Molecular FormulaC20H19Cl2FN4O4S
Molecular Weight501.37 g/mol
Exact Mass500.05
IUPAC Name(3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCOC1[C@@H](Sc2cncc(Cl)c2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2ccc(Cl)c(F)c2)nn1
InChIInChI=1S/C20H19Cl2FN4O4S/c1-30-19-17(27-8-15(25-26-27)10-2-3-13(22)14(23)4-10)18(29)16(9-28)31-20(19)32-12-5-11(21)6-24-7-12/h2-8,16-20,28-29H,9H2,1H3/t16?,17-,18-,19?,20+/m0/s1
InChIKeyOZXXKHJTWBIQMU-YODPDHEQSA-N
XLogP3.21
TPSA102.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.37
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The IUPAC name of (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 162699949) is (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.
What is the SMILES notation for (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The canonical SMILES for (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is COC1[C@@H](Sc2cncc(Cl)c2)OC(CO)[C@H](O)[C@@H]1n1cc(-c2ccc(Cl)c(F)c2)nn1.
What is the InChIKey of (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The InChIKey is OZXXKHJTWBIQMU-YODPDHEQSA-N. The full InChI is InChI=1S/C20H19Cl2FN4O4S/c1-30-19-17(27-8-15(25-26-27)10-2-3-13(22)14(23)4-10)18(29)16(9-28)31-20(19)32-12-5-11(21)6-24-7-12/h2-8,16-20,28-29H,9H2,1H3/t16?,17-,18-,19?,20+/m0/s1.
What are the key properties of (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
(3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 501.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 162699949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).