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

C20H16BrF4N3O4S — CID 122468007

IUPAC(2R,4S,5R)-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](Sc2cc(Br)ccc2F)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C20H16BrF4N3O4S/c21-9-1-2-10(22)15(5-9)33-20-19(31)17(18(30)14(7-29)32-20)28-6-13(26-27-28)8-3-11(23)16(25)12(24)4-8/h1-6,14,17-20,29-31H,7H2/t14?,17-,18-,19?,20+/m0/s1
InChIKeyHGHLDITZQZILFP-MKZLOUGKSA-N
MW550.33 g/mol
LogP3.04
Rot. Bonds5

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

(2R,4S,5R)-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122468007) has the molecular formula C20H16BrF4N3O4S and a molecular weight of 550.33 g/mol. Its IUPAC name is (2R,4S,5R)-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID122468007
Molecular FormulaC20H16BrF4N3O4S
Molecular Weight550.33 g/mol
Exact Mass549.00
IUPAC Name(2R,4S,5R)-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](Sc2cc(Br)ccc2F)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C20H16BrF4N3O4S/c21-9-1-2-10(22)15(5-9)33-20-19(31)17(18(30)14(7-29)32-20)28-6-13(26-27-28)8-3-11(23)16(25)12(24)4-8/h1-6,14,17-20,29-31H,7H2/t14?,17-,18-,19?,20+/m0/s1
InChIKeyHGHLDITZQZILFP-MKZLOUGKSA-N
XLogP3.04
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.33
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,4S,5R)-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5R,6R)-2-(4-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443407
(3R,4S,6R)-2-(hydroxymethyl)-6-(2,4,5-trichlorophenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122468145
(3R,4S,6R)-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122467994
(2R,4S,5R)-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122468143
(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-phenyltriazol-1-yl)oxane-3,5-diol
CID 140820573
(3R,4S,6R)-2-(hydroxymethyl)-6-naphthalen-2-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 140821042
4-chloro-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide
CID 166881733
(3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-(4-pyridin-4-yltriazol-1-yl)oxane-3,5-diol
CID 153447825
5-bromo-3-[(2R,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-2-carbonitrile
CID 158167658
5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
CID 122468081
3-chloro-5-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzonitrile
CID 122468005
(2R,4S,5R)-2-[3-(fluoromethoxy)phenyl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122468144

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,4S,5R)-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122468007) is (2R,4S,5R)-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,4S,5R)-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,4S,5R)-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OCC1O[C@H](Sc2cc(Br)ccc2F)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,4S,5R)-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is HGHLDITZQZILFP-MKZLOUGKSA-N. The full InChI is InChI=1S/C20H16BrF4N3O4S/c21-9-1-2-10(22)15(5-9)33-20-19(31)17(18(30)14(7-29)32-20)28-6-13(26-27-28)8-3-11(23)16(25)12(24)4-8/h1-6,14,17-20,29-31H,7H2/t14?,17-,18-,19?,20+/m0/s1.
What are the key properties of (2R,4S,5R)-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,4S,5R)-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 550.33 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-(5-bromo-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122468007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).