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

C20H24F3N3O4S — CID 155657377

IUPAC(2R,3S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](SC2CCCCC2)[C@@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C20H24F3N3O4S/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/h6-8,11,15,17-20,27-29H,1-5,9H2/t15?,17?,18-,19-,20+/m0/s1
InChIKeyLHHWAGZJHDBIKC-GETYWBHSSA-N
MW459.49 g/mol
LogP2.41
Rot. Bonds5

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

(2R,3S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 155657377) has the molecular formula C20H24F3N3O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is (2R,3S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID155657377
Molecular FormulaC20H24F3N3O4S
Molecular Weight459.49 g/mol
Exact Mass459.14
IUPAC Name(2R,3S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](SC2CCCCC2)[C@@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C20H24F3N3O4S/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/h6-8,11,15,17-20,27-29H,1-5,9H2/t15?,17?,18-,19-,20+/m0/s1
InChIKeyLHHWAGZJHDBIKC-GETYWBHSSA-N
XLogP2.41
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.41
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

Olitigaltin
CID 73774610
Selvigaltin
CID 122443488
(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
1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole
CID 11565773
(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
(2S,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-[[(2S,3R,4S,5R,6R)-4-[4-(3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 137631879
(2S,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]disulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 137656955
(2S,3R,4S,5R,6R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-2-[[(2S,3R,4S,5R,6R)-4-[4-(3,4-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 137657709
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)tetrahydropyran-3,4,5-triol
CID 57397425
2-chloro-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzonitrile
CID 122443352

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,3S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 155657377) is (2R,3S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,3S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,3S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OCC1O[C@H](SC2CCCCC2)[C@@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,3S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is LHHWAGZJHDBIKC-GETYWBHSSA-N. The full InChI is InChI=1S/C20H24F3N3O4S/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/h6-8,11,15,17-20,27-29H,1-5,9H2/t15?,17?,18-,19-,20+/m0/s1.
What are the key properties of (2R,3S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,3S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 459.49 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 155657377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).