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

C23H17ClF6N6O4 — CID 138516810

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

(2S,3R,4R,5R,6R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516810) has the molecular formula C23H17ClF6N6O4 and a molecular weight of 590.87 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-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-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 138516810
• Molecular Formula: C23H17ClF6N6O4
• Molecular Weight: 590.87 g/mol
• Exact Mass: 590.09
• IUPAC Name: (2S,3R,4R,5R,6R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: OC[C@H]1O[C@@H](c2nncn2-c2ccc(Cl)c(C(F)(F)F)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C23H17ClF6N6O4/c24-12-2-1-10(5-11(12)23(28,29)30)35-8-31-33-22(35)21-20(39)18(19(38)16(7-37)40-21)36-6-15(32-34-36)9-3-13(25)17(27)14(26)4-9/h1-6,8,16,18-21,37-39H,7H2/t16-,18+,19+,20-,21-/m1/s1
• InChIKey: OFPWPQARIMQNDY-OBJCFNGXSA-N
• XLogP: 3.01
• TPSA: 131.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.87
LogP ≤ 5	3.01
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 (2S,3R,4R,5R,6R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-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-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516810) is (2S,3R,4R,5R,6R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-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-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-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-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OC[C@H]1O[C@@H](c2nncn2-c2ccc(Cl)c(C(F)(F)F)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-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The InChIKey is OFPWPQARIMQNDY-OBJCFNGXSA-N. The full InChI is InChI=1S/C23H17ClF6N6O4/c24-12-2-1-10(5-11(12)23(28,29)30)35-8-31-33-22(35)21-20(39)18(19(38)16(7-37)40-21)36-6-15(32-34-36)9-3-13(25)17(27)14(26)4-9/h1-6,8,16,18-21,37-39H,7H2/t16-,18+,19+,20-,21-/m1/s1.

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

(2S,3R,4R,5R,6R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 590.87 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6R)-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138516810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).