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

C17H20F3N3O4S — CID 122468113

IUPAC(3R,4S,6R)-2-(hydroxymethyl)-6-propylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCCCS[C@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C17H20F3N3O4S/c1-2-3-28-17-16(26)14(15(25)12(7-24)27-17)23-6-11(21-22-23)8-4-9(18)13(20)10(19)5-8/h4-6,12,14-17,24-26H,2-3,7H2,1H3/t12?,14-,15-,16?,17+/m0/s1
InChIKeyVCKPYMZYEOWSOG-JQSLPKACSA-N
MW419.43 g/mol
LogP1.49
Rot. Bonds6

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

(3R,4S,6R)-2-(hydroxymethyl)-6-propylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122468113) has the molecular formula C17H20F3N3O4S and a molecular weight of 419.43 g/mol. Its IUPAC name is (3R,4S,6R)-2-(hydroxymethyl)-6-propylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(3R,4S,6R)-2-(hydroxymethyl)-6-propylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID122468113
Molecular FormulaC17H20F3N3O4S
Molecular Weight419.43 g/mol
Exact Mass419.11
IUPAC Name(3R,4S,6R)-2-(hydroxymethyl)-6-propylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCCCS[C@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C17H20F3N3O4S/c1-2-3-28-17-16(26)14(15(25)12(7-24)27-17)23-6-11(21-22-23)8-4-9(18)13(20)10(19)5-8/h4-6,12,14-17,24-26H,2-3,7H2,1H3/t12?,14-,15-,16?,17+/m0/s1
InChIKeyVCKPYMZYEOWSOG-JQSLPKACSA-N
XLogP1.49
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 51.49
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 (3R,4S,6R)-2-(hydroxymethyl)-6-propylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (3R,4S,6R)-2-(hydroxymethyl)-6-propylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122468113) is (3R,4S,6R)-2-(hydroxymethyl)-6-propylsulfanyl-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-propylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (3R,4S,6R)-2-(hydroxymethyl)-6-propylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is CCCS[C@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.
What is the InChIKey of (3R,4S,6R)-2-(hydroxymethyl)-6-propylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is VCKPYMZYEOWSOG-JQSLPKACSA-N. The full InChI is InChI=1S/C17H20F3N3O4S/c1-2-3-28-17-16(26)14(15(25)12(7-24)27-17)23-6-11(21-22-23)8-4-9(18)13(20)10(19)5-8/h4-6,12,14-17,24-26H,2-3,7H2,1H3/t12?,14-,15-,16?,17+/m0/s1.
What are the key properties of (3R,4S,6R)-2-(hydroxymethyl)-6-propylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(3R,4S,6R)-2-(hydroxymethyl)-6-propylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 419.43 g/mol, XLogP of 1.49, 6 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-propylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122468113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).