(3R,4S,6R)-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C19H17F3N4O4S — CID 122468114

IUPAC(3R,4S,6R)-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](Sc2ccncc2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C19H17F3N4O4S/c20-11-5-9(6-12(21)15(11)22)13-7-26(25-24-13)16-17(28)14(8-27)30-19(18(16)29)31-10-1-3-23-4-2-10/h1-7,14,16-19,27-29H,8H2/t14?,16-,17-,18?,19+/m0/s1
InChIKeyOYFKIWDHSXZVEG-FLYLVDQASA-N
MW454.43 g/mol
LogP1.53
Rot. Bonds5

About (3R,4S,6R)-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(3R,4S,6R)-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122468114) has the molecular formula C19H17F3N4O4S and a molecular weight of 454.43 g/mol. Its IUPAC name is (3R,4S,6R)-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(3R,4S,6R)-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID122468114
Molecular FormulaC19H17F3N4O4S
Molecular Weight454.43 g/mol
Exact Mass454.09
IUPAC Name(3R,4S,6R)-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](Sc2ccncc2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C19H17F3N4O4S/c20-11-5-9(6-12(21)15(11)22)13-7-26(25-24-13)16-17(28)14(8-27)30-19(18(16)29)31-10-1-3-23-4-2-10/h1-7,14,16-19,27-29H,8H2/t14?,16-,17-,18?,19+/m0/s1
InChIKeyOYFKIWDHSXZVEG-FLYLVDQASA-N
XLogP1.53
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (3R,4S,6R)-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122468114) is (3R,4S,6R)-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (3R,4S,6R)-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (3R,4S,6R)-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OCC1O[C@H](Sc2ccncc2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (3R,4S,6R)-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is OYFKIWDHSXZVEG-FLYLVDQASA-N. The full InChI is InChI=1S/C19H17F3N4O4S/c20-11-5-9(6-12(21)15(11)22)13-7-26(25-24-13)16-17(28)14(8-27)30-19(18(16)29)31-10-1-3-23-4-2-10/h1-7,14,16-19,27-29H,8H2/t14?,16-,17-,18?,19+/m0/s1.
What are the key properties of (3R,4S,6R)-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(3R,4S,6R)-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 454.43 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122468114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).