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

C20H17BrF3N3O4S — CID 122468015

IUPAC(2R,4S,5R)-2-(4-bromophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](Sc2ccc(Br)cc2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C20H17BrF3N3O4S/c21-10-1-3-11(4-2-10)32-20-19(30)17(18(29)15(8-28)31-20)27-7-14(25-26-27)9-5-12(22)16(24)13(23)6-9/h1-7,15,17-20,28-30H,8H2/t15?,17-,18-,19?,20+/m0/s1
InChIKeyFBMHIZOBKYIGQM-LOVNCYQGSA-N
MW532.34 g/mol
LogP2.90
Rot. Bonds5

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

(2R,4S,5R)-2-(4-bromophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122468015) has the molecular formula C20H17BrF3N3O4S and a molecular weight of 532.34 g/mol. Its IUPAC name is (2R,4S,5R)-2-(4-bromophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-(4-bromophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID122468015
Molecular FormulaC20H17BrF3N3O4S
Molecular Weight532.34 g/mol
Exact Mass531.01
IUPAC Name(2R,4S,5R)-2-(4-bromophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](Sc2ccc(Br)cc2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C20H17BrF3N3O4S/c21-10-1-3-11(4-2-10)32-20-19(30)17(18(29)15(8-28)31-20)27-7-14(25-26-27)9-5-12(22)16(24)13(23)6-9/h1-7,15,17-20,28-30H,8H2/t15?,17-,18-,19?,20+/m0/s1
InChIKeyFBMHIZOBKYIGQM-LOVNCYQGSA-N
XLogP2.90
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.34
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Selvigaltin
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(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
(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 126624423
(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
CID 137655036
(2S,4S,5R)-4-[4-(2-fluorophenyl)triazol-1-yl]-2-[(1R)-3-[4-(2-fluorophenyl)triazol-1-yl]-2-hydroxycyclohexyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 68014110
N-[4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]acetamide
CID 122443531
(2R,3R,4S,5R,6S)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(3R,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 155797740
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,4R,5S)-4-hydroxy-5-(4-phenyltriazol-1-yl)oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797741
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-(4-cyclohexyltriazol-1-yl)-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797744
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
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US10800804, Example SX
CID 140820580

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-(4-bromophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,4S,5R)-2-(4-bromophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122468015) is (2R,4S,5R)-2-(4-bromophenyl)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-(4-bromophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,4S,5R)-2-(4-bromophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OCC1O[C@H](Sc2ccc(Br)cc2)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-(4-bromophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is FBMHIZOBKYIGQM-LOVNCYQGSA-N. The full InChI is InChI=1S/C20H17BrF3N3O4S/c21-10-1-3-11(4-2-10)32-20-19(30)17(18(29)15(8-28)31-20)27-7-14(25-26-27)9-5-12(22)16(24)13(23)6-9/h1-7,15,17-20,28-30H,8H2/t15?,17-,18-,19?,20+/m0/s1.
What are the key properties of (2R,4S,5R)-2-(4-bromophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,4S,5R)-2-(4-bromophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 532.34 g/mol, XLogP of 2.90, 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-(4-bromophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122468015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).