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

C18H24F3N3O4S — CID 122468082

IUPAC(2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol
SMILESCCCCS[C@H]1OC(CO)[C@H](O)[C@H](N2C=C(c3cc(F)c(F)c(F)c3)NN2)C1O
InChIInChI=1S/C18H24F3N3O4S/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/h5-7,13,15-18,22-23,25-27H,2-4,8H2,1H3/t13?,15-,16-,17?,18+/m0/s1
InChIKeyTWXNCYDEJPYRAT-NYLKEFILSA-N
MW435.47 g/mol
LogP1.07
Rot. Bonds7

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

(2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol (PubChem CID 122468082) has the molecular formula C18H24F3N3O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is (2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol
PubChem CID122468082
Molecular FormulaC18H24F3N3O4S
Molecular Weight435.47 g/mol
Exact Mass435.14
IUPAC Name(2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol
SMILESCCCCS[C@H]1OC(CO)[C@H](O)[C@H](N2C=C(c3cc(F)c(F)c(F)c3)NN2)C1O
InChIInChI=1S/C18H24F3N3O4S/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/h5-7,13,15-18,22-23,25-27H,2-4,8H2,1H3/t13?,15-,16-,17?,18+/m0/s1
InChIKeyTWXNCYDEJPYRAT-NYLKEFILSA-N
XLogP1.07
TPSA97.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 51.07
H-Bond Donors ≤ 55
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-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol?
The IUPAC name of (2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol (CID 122468082) is (2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol?
The canonical SMILES for (2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol is CCCCS[C@H]1OC(CO)[C@H](O)[C@H](N2C=C(c3cc(F)c(F)c(F)c3)NN2)C1O.
What is the InChIKey of (2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol?
The InChIKey is TWXNCYDEJPYRAT-NYLKEFILSA-N. The full InChI is InChI=1S/C18H24F3N3O4S/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/h5-7,13,15-18,22-23,25-27H,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-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol?
(2R,4S,5R)-2-butylsulfanyl-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol has a molecular weight of 435.47 g/mol, XLogP of 1.07, 7 rotatable bonds, 5 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-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol is sourced from PubChem (CID 122468082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).