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

C21H20F3N3O5S — CID 122468212

IUPAC(3R,4S,6R)-2-(hydroxymethyl)-6-(4-methoxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCOc1ccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cc1
InChIInChI=1S/C21H20F3N3O5S/c1-31-11-2-4-12(5-3-11)33-21-20(30)18(19(29)16(9-28)32-21)27-8-15(25-26-27)10-6-13(22)17(24)14(23)7-10/h2-8,16,18-21,28-30H,9H2,1H3/t16?,18-,19-,20?,21+/m0/s1
InChIKeyQRHFMKMREGWXHY-BVPMPBNFSA-N
MW483.47 g/mol
LogP2.14
Rot. Bonds6

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

(3R,4S,6R)-2-(hydroxymethyl)-6-(4-methoxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122468212) has the molecular formula C21H20F3N3O5S and a molecular weight of 483.47 g/mol. Its IUPAC name is (3R,4S,6R)-2-(hydroxymethyl)-6-(4-methoxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(3R,4S,6R)-2-(hydroxymethyl)-6-(4-methoxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID122468212
Molecular FormulaC21H20F3N3O5S
Molecular Weight483.47 g/mol
Exact Mass483.11
IUPAC Name(3R,4S,6R)-2-(hydroxymethyl)-6-(4-methoxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCOc1ccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cc1
InChIInChI=1S/C21H20F3N3O5S/c1-31-11-2-4-12(5-3-11)33-21-20(30)18(19(29)16(9-28)32-21)27-8-15(25-26-27)10-6-13(22)17(24)14(23)7-10/h2-8,16,18-21,28-30H,9H2,1H3/t16?,18-,19-,20?,21+/m0/s1
InChIKeyQRHFMKMREGWXHY-BVPMPBNFSA-N
XLogP2.14
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 (3R,4S,6R)-2-(hydroxymethyl)-6-(4-methoxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (3R,4S,6R)-2-(hydroxymethyl)-6-(4-methoxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122468212) is (3R,4S,6R)-2-(hydroxymethyl)-6-(4-methoxyphenyl)sulfanyl-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-(4-methoxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (3R,4S,6R)-2-(hydroxymethyl)-6-(4-methoxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is COc1ccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cc1.
What is the InChIKey of (3R,4S,6R)-2-(hydroxymethyl)-6-(4-methoxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is QRHFMKMREGWXHY-BVPMPBNFSA-N. The full InChI is InChI=1S/C21H20F3N3O5S/c1-31-11-2-4-12(5-3-11)33-21-20(30)18(19(29)16(9-28)32-21)27-8-15(25-26-27)10-6-13(22)17(24)14(23)7-10/h2-8,16,18-21,28-30H,9H2,1H3/t16?,18-,19-,20?,21+/m0/s1.
What are the key properties of (3R,4S,6R)-2-(hydroxymethyl)-6-(4-methoxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(3R,4S,6R)-2-(hydroxymethyl)-6-(4-methoxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 483.47 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-2-(hydroxymethyl)-6-(4-methoxyphenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122468212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).