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

C18H22F3N3O4S — CID 140821049

IUPAC(2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCCCCS[C@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C18H22F3N3O4S/c1-2-3-4-29-18-17(27)15(16(26)13(8-25)28-18)24-7-12(22-23-24)9-5-10(19)14(21)11(20)6-9/h5-7,13,15-18,25-27H,2-4,8H2,1H3/t13?,15-,16-,17?,18+/m0/s1
InChIKeyBADMWMVWCSARMQ-NYLKEFILSA-N
MW433.45 g/mol
LogP1.88
Rot. Bonds7

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

(2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 140821049) has the molecular formula C18H22F3N3O4S and a molecular weight of 433.45 g/mol. Its IUPAC name is (2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID140821049
Molecular FormulaC18H22F3N3O4S
Molecular Weight433.45 g/mol
Exact Mass433.13
IUPAC Name(2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCCCCS[C@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C18H22F3N3O4S/c1-2-3-4-29-18-17(27)15(16(26)13(8-25)28-18)24-7-12(22-23-24)9-5-10(19)14(21)11(20)6-9/h5-7,13,15-18,25-27H,2-4,8H2,1H3/t13?,15-,16-,17?,18+/m0/s1
InChIKeyBADMWMVWCSARMQ-NYLKEFILSA-N
XLogP1.88
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 140821049) is (2R,4S,5R)-2-butylsulfanyl-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-butylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is CCCCS[C@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.
What is the InChIKey of (2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is BADMWMVWCSARMQ-NYLKEFILSA-N. The full InChI is InChI=1S/C18H22F3N3O4S/c1-2-3-4-29-18-17(27)15(16(26)13(8-25)28-18)24-7-12(22-23-24)9-5-10(19)14(21)11(20)6-9/h5-7,13,15-18,25-27H,2-4,8H2,1H3/t13?,15-,16-,17?,18+/m0/s1.
What are the key properties of (2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 433.45 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 140821049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).