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

C20H19Cl2FN4O4S — CID 166951162

IUPAC4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCOC1C(Sc2cncc(Cl)c2)OC(CO)C(O)C1n1cc(-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
InChIKeyOZXXKHJTWBIQMU-UHFFFAOYSA-N
MW501.37 g/mol
LogP3.21
Rot. Bonds6

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

4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 166951162) has the molecular formula C20H19Cl2FN4O4S and a molecular weight of 501.37 g/mol. Its IUPAC name is 4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
PubChem CID166951162
Molecular FormulaC20H19Cl2FN4O4S
Molecular Weight501.37 g/mol
Exact Mass500.05
IUPAC Name4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCOC1C(Sc2cncc(Cl)c2)OC(CO)C(O)C1n1cc(-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
InChIKeyOZXXKHJTWBIQMU-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 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 4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 166951162) is 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 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 4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is COC1C(Sc2cncc(Cl)c2)OC(CO)C(O)C1n1cc(-c2ccc(Cl)c(F)c2)nn1.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-6-[(5-chloro-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
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 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 166951162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).