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

C21H19F3N4O5S — CID 122468051

IUPAC3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzamide
SMILESNC(=O)c1cccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)c1
InChIInChI=1S/C21H19F3N4O5S/c22-12-5-10(6-13(23)16(12)24)14-7-28(27-26-14)17-18(30)15(8-29)33-21(19(17)31)34-11-3-1-2-9(4-11)20(25)32/h1-7,15,17-19,21,29-31H,8H2,(H2,25,32)/t15?,17-,18-,19?,21+/m0/s1
InChIKeyUKJYBOXDCNTVNT-PVKHWRBGSA-N
MW496.47 g/mol
LogP1.23
Rot. Bonds6

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

3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzamide (PubChem CID 122468051) has the molecular formula C21H19F3N4O5S and a molecular weight of 496.47 g/mol. Its IUPAC name is 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzamide.

Molecular Properties

Compound Name3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzamide
PubChem CID122468051
Molecular FormulaC21H19F3N4O5S
Molecular Weight496.47 g/mol
Exact Mass496.10
IUPAC Name3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzamide
SMILESNC(=O)c1cccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)c1
InChIInChI=1S/C21H19F3N4O5S/c22-12-5-10(6-13(23)16(12)24)14-7-28(27-26-14)17-18(30)15(8-29)33-21(19(17)31)34-11-3-1-2-9(4-11)20(25)32/h1-7,15,17-19,21,29-31H,8H2,(H2,25,32)/t15?,17-,18-,19?,21+/m0/s1
InChIKeyUKJYBOXDCNTVNT-PVKHWRBGSA-N
XLogP1.23
TPSA143.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzamide?
The IUPAC name of 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzamide (CID 122468051) is 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzamide.
What is the SMILES notation for 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzamide?
The canonical SMILES for 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzamide is NC(=O)c1cccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-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-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzamide?
The InChIKey is UKJYBOXDCNTVNT-PVKHWRBGSA-N. The full InChI is InChI=1S/C21H19F3N4O5S/c22-12-5-10(6-13(23)16(12)24)14-7-28(27-26-14)17-18(30)15(8-29)33-21(19(17)31)34-11-3-1-2-9(4-11)20(25)32/h1-7,15,17-19,21,29-31H,8H2,(H2,25,32)/t15?,17-,18-,19?,21+/m0/s1.
What are the key properties of 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzamide?
3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzamide has a molecular weight of 496.47 g/mol, XLogP of 1.23, 6 rotatable bonds, 4 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-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzamide is sourced from PubChem (CID 122468051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).