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

C20H18F3N3O4S — CID 122467994

IUPAC(3R,4S,6R)-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](Sc2ccccc2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C20H18F3N3O4S/c21-12-6-10(7-13(22)16(12)23)14-8-26(25-24-14)17-18(28)15(9-27)30-20(19(17)29)31-11-4-2-1-3-5-11/h1-8,15,17-20,27-29H,9H2/t15?,17-,18-,19?,20+/m0/s1
InChIKeyQOSVQZAABZLGFI-LOVNCYQGSA-N
MW453.44 g/mol
LogP2.13
Rot. Bonds5

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

(3R,4S,6R)-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122467994) has the molecular formula C20H18F3N3O4S and a molecular weight of 453.44 g/mol. Its IUPAC name is (3R,4S,6R)-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(3R,4S,6R)-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID122467994
Molecular FormulaC20H18F3N3O4S
Molecular Weight453.44 g/mol
Exact Mass453.10
IUPAC Name(3R,4S,6R)-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](Sc2ccccc2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C20H18F3N3O4S/c21-12-6-10(7-13(22)16(12)23)14-8-26(25-24-14)17-18(28)15(9-27)30-20(19(17)29)31-11-4-2-1-3-5-11/h1-8,15,17-20,27-29H,9H2/t15?,17-,18-,19?,20+/m0/s1
InChIKeyQOSVQZAABZLGFI-LOVNCYQGSA-N
XLogP2.13
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 52.13
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

(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-naphthalen-2-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 140821042
(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
(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
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
(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
(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,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
(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 162699952
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,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfonyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 140821047

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (3R,4S,6R)-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122467994) is (3R,4S,6R)-2-(hydroxymethyl)-6-phenylsulfanyl-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-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (3R,4S,6R)-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OCC1O[C@H](Sc2ccccc2)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-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is QOSVQZAABZLGFI-LOVNCYQGSA-N. The full InChI is InChI=1S/C20H18F3N3O4S/c21-12-6-10(7-13(22)16(12)23)14-8-26(25-24-14)17-18(28)15(9-27)30-20(19(17)29)31-11-4-2-1-3-5-11/h1-8,15,17-20,27-29H,9H2/t15?,17-,18-,19?,20+/m0/s1.
What are the key properties of (3R,4S,6R)-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(3R,4S,6R)-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 453.44 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-2-(hydroxymethyl)-6-phenylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122467994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).