3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfanylbenzonitrile

C21H19F3N4O4S — CID 122468085

IUPAC3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfanylbenzonitrile
SMILESN#Cc1cccc(S[C@H]2OC(CO)[C@H](O)[C@H](N3C=C(c4cc(F)c(F)c(F)c4)NN3)C2O)c1
InChIInChI=1S/C21H19F3N4O4S/c22-13-5-11(6-14(23)17(13)24)15-8-28(27-26-15)18-19(30)16(9-29)32-21(20(18)31)33-12-3-1-2-10(4-12)7-25/h1-6,8,16,18-21,26-27,29-31H,9H2/t16?,18-,19-,20?,21+/m0/s1
InChIKeyHJVYLHZLXUAKML-BVPMPBNFSA-N
MW480.47 g/mol
LogP1.20
Rot. Bonds5

About 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfanylbenzonitrile

3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfanylbenzonitrile (PubChem CID 122468085) has the molecular formula C21H19F3N4O4S and a molecular weight of 480.47 g/mol. Its IUPAC name is 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfanylbenzonitrile
PubChem CID122468085
Molecular FormulaC21H19F3N4O4S
Molecular Weight480.47 g/mol
Exact Mass480.11
IUPAC Name3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfanylbenzonitrile
SMILESN#Cc1cccc(S[C@H]2OC(CO)[C@H](O)[C@H](N3C=C(c4cc(F)c(F)c(F)c4)NN3)C2O)c1
InChIInChI=1S/C21H19F3N4O4S/c22-13-5-11(6-14(23)17(13)24)15-8-28(27-26-15)18-19(30)16(9-29)32-21(20(18)31)33-12-3-1-2-10(4-12)7-25/h1-6,8,16,18-21,26-27,29-31H,9H2/t16?,18-,19-,20?,21+/m0/s1
InChIKeyHJVYLHZLXUAKML-BVPMPBNFSA-N
XLogP1.20
TPSA121.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 51.20
H-Bond Donors ≤ 55
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 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfanylbenzonitrile?
The IUPAC name of 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfanylbenzonitrile (CID 122468085) is 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfanylbenzonitrile.
What is the SMILES notation for 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfanylbenzonitrile?
The canonical SMILES for 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfanylbenzonitrile is N#Cc1cccc(S[C@H]2OC(CO)[C@H](O)[C@H](N3C=C(c4cc(F)c(F)c(F)c4)NN3)C2O)c1.
What is the InChIKey of 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfanylbenzonitrile?
The InChIKey is HJVYLHZLXUAKML-BVPMPBNFSA-N. The full InChI is InChI=1S/C21H19F3N4O4S/c22-13-5-11(6-14(23)17(13)24)15-8-28(27-26-15)18-19(30)16(9-29)32-21(20(18)31)33-12-3-1-2-10(4-12)7-25/h1-6,8,16,18-21,26-27,29-31H,9H2/t16?,18-,19-,20?,21+/m0/s1.
What are the key properties of 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfanylbenzonitrile?
3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfanylbenzonitrile has a molecular weight of 480.47 g/mol, XLogP of 1.20, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxan-2-yl]sulfanylbenzonitrile is sourced from PubChem (CID 122468085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).