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

C22H18ClF3N6O4 — CID 138505830

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

(2S,3R,4R,5R,6R)-2-[5-(3-chlorophenyl)-2H-triazol-4-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138505830) has the molecular formula C22H18ClF3N6O4 and a molecular weight of 522.87 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[5-(3-chlorophenyl)-2H-triazol-4-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-2-[5-(3-chlorophenyl)-2H-triazol-4-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 138505830
• Molecular Formula: C22H18ClF3N6O4
• Molecular Weight: 522.87 g/mol
• Exact Mass: 522.10
• IUPAC Name: (2S,3R,4R,5R,6R)-2-[5-(3-chlorophenyl)-2H-triazol-4-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: OC[C@H]1O[C@@H](c2n[nH]nc2-c2cccc(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C22H18ClF3N6O4/c23-11-3-1-2-9(4-11)17-18(29-30-28-17)22-21(35)19(20(34)15(8-33)36-22)32-7-14(27-31-32)10-5-12(24)16(26)13(25)6-10/h1-7,15,19-22,33-35H,8H2,(H,28,29,30)/t15-,19+,20+,21-,22+/m1/s1
• InChIKey: QTDLRTZUDQKGFU-FDAZALDWSA-N
• XLogP: 2.20
• TPSA: 142.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.87
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4R,5R,6R)-2-[5-(3-chlorophenyl)-2H-triazol-4-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138505830) is (2S,3R,4R,5R,6R)-2-[5-(3-chlorophenyl)-2H-triazol-4-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

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

The canonical SMILES for (2S,3R,4R,5R,6R)-2-[5-(3-chlorophenyl)-2H-triazol-4-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OC[C@H]1O[C@@H](c2n[nH]nc2-c2cccc(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.

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

The InChIKey is QTDLRTZUDQKGFU-FDAZALDWSA-N. The full InChI is InChI=1S/C22H18ClF3N6O4/c23-11-3-1-2-9(4-11)17-18(29-30-28-17)22-21(35)19(20(34)15(8-33)36-22)32-7-14(27-31-32)10-5-12(24)16(26)13(25)6-10/h1-7,15,19-22,33-35H,8H2,(H,28,29,30)/t15-,19+,20+,21-,22+/m1/s1.

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

(2S,3R,4R,5R,6R)-2-[5-(3-chlorophenyl)-2H-triazol-4-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 2.20, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6R)-2-[5-(3-chlorophenyl)-2H-triazol-4-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138505830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).