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

C20H17F3IN3O4S — CID 122468011

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

(3R,4S,6R)-2-(hydroxymethyl)-6-(3-iodophenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122468011) has the molecular formula C20H17F3IN3O4S and a molecular weight of 579.34 g/mol. Its IUPAC name is (3R,4S,6R)-2-(hydroxymethyl)-6-(3-iodophenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (3R,4S,6R)-2-(hydroxymethyl)-6-(3-iodophenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 122468011
• Molecular Formula: C20H17F3IN3O4S
• Molecular Weight: 579.34 g/mol
• Exact Mass: 578.99
• IUPAC Name: (3R,4S,6R)-2-(hydroxymethyl)-6-(3-iodophenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: OCC1O[C@H](Sc2cccc(I)c2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C20H17F3IN3O4S/c21-12-4-9(5-13(22)16(12)23)14-7-27(26-25-14)17-18(29)15(8-28)31-20(19(17)30)32-11-3-1-2-10(24)6-11/h1-7,15,17-20,28-30H,8H2/t15?,17-,18-,19?,20+/m0/s1
• InChIKey: IJLSMJUIROKJFU-LOVNCYQGSA-N
• XLogP: 2.74
• TPSA: 100.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.34
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-2-(hydroxymethyl)-6-(3-iodophenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The IUPAC name of (3R,4S,6R)-2-(hydroxymethyl)-6-(3-iodophenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122468011) is (3R,4S,6R)-2-(hydroxymethyl)-6-(3-iodophenyl)sulfanyl-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-(3-iodophenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The canonical SMILES for (3R,4S,6R)-2-(hydroxymethyl)-6-(3-iodophenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OCC1O[C@H](Sc2cccc(I)c2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.

What is the InChIKey of (3R,4S,6R)-2-(hydroxymethyl)-6-(3-iodophenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The InChIKey is IJLSMJUIROKJFU-LOVNCYQGSA-N. The full InChI is InChI=1S/C20H17F3IN3O4S/c21-12-4-9(5-13(22)16(12)23)14-7-27(26-25-14)17-18(29)15(8-28)31-20(19(17)30)32-11-3-1-2-10(24)6-11/h1-7,15,17-20,28-30H,8H2/t15?,17-,18-,19?,20+/m0/s1.

What are the key properties of (3R,4S,6R)-2-(hydroxymethyl)-6-(3-iodophenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

(3R,4S,6R)-2-(hydroxymethyl)-6-(3-iodophenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 579.34 g/mol, XLogP of 2.74, 5 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-(3-iodophenyl)sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122468011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).