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

C22H18ClF3N6O4 — CID 138516471

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

(2R,3R,4S,5R,6R)-2-[5-(4-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516471) has the molecular formula C22H18ClF3N6O4 and a molecular weight of 522.87 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[5-(4-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-[5-(4-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 138516471
• Molecular Formula: C22H18ClF3N6O4
• Molecular Weight: 522.87 g/mol
• Exact Mass: 522.10
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[5-(4-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: OC[C@H]1O[C@@H](n2nncc2-c2ccc(Cl)cc2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C22H18ClF3N6O4/c23-12-3-1-10(2-4-12)16-7-27-29-32(16)22-21(35)19(20(34)17(9-33)36-22)31-8-15(28-30-31)11-5-13(24)18(26)14(25)6-11/h1-8,17,19-22,33-35H,9H2/t17-,19+,20+,21-,22-/m1/s1
• InChIKey: YIRQXNHYPLPIHI-WHCFWRGISA-N
• XLogP: 2.13
• TPSA: 131.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.87
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5R,6R)-2-[5-(4-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516471) is (2R,3R,4S,5R,6R)-2-[5-(4-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[5-(4-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The canonical SMILES for (2R,3R,4S,5R,6R)-2-[5-(4-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OC[C@H]1O[C@@H](n2nncc2-c2ccc(Cl)cc2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.

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

The InChIKey is YIRQXNHYPLPIHI-WHCFWRGISA-N. The full InChI is InChI=1S/C22H18ClF3N6O4/c23-12-3-1-10(2-4-12)16-7-27-29-32(16)22-21(35)19(20(34)17(9-33)36-22)31-8-15(28-30-31)11-5-13(24)18(26)14(25)6-11/h1-8,17,19-22,33-35H,9H2/t17-,19+,20+,21-,22-/m1/s1.

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

(2R,3R,4S,5R,6R)-2-[5-(4-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 522.87 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-[5-(4-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138516471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).