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

C20H24F3N3O4S — CID 122468150

IUPAC(2R,4S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-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/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-LOVNCYQGSA-N
MW459.49 g/mol
LogP2.41
Rot. Bonds5

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

(2R,4S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122468150) has the molecular formula C20H24F3N3O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is (2R,4S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID122468150
Molecular FormulaC20H24F3N3O4S
Molecular Weight459.49 g/mol
Exact Mass459.14
IUPAC Name(2R,4S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-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/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-LOVNCYQGSA-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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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,4S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122468150) is (2R,4S,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,4S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,4S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-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 (2R,4S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is LHHWAGZJHDBIKC-LOVNCYQGSA-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,4S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,4S,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,4S,5R)-2-cyclohexylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122468150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).