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

C24H19Cl2F5N6O4 — CID 138516875

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

(2S,3R,4R,5R,6R)-4-[4-(3-chloro-4,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 138516875) has the molecular formula C24H19Cl2F5N6O4 and a molecular weight of 621.35 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-4-[4-(3-chloro-4,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-4-[4-(3-chloro-4,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
• PubChem CID: 138516875
• Molecular Formula: C24H19Cl2F5N6O4
• Molecular Weight: 621.35 g/mol
• Exact Mass: 620.08
• IUPAC Name: (2S,3R,4R,5R,6R)-4-[4-(3-chloro-4,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
• SMILES: Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(Cl)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
• InChI: InChI=1S/C24H19Cl2F5N6O4/c1-9-32-23(37(34-9)16-6-11(25)2-3-12(16)24(29,30)31)22-21(40)19(20(39)17(8-38)41-22)36-7-15(33-35-36)10-4-13(26)18(28)14(27)5-10/h2-7,17,19-22,38-40H,8H2,1H3/t17-,19+,20+,21-,22-/m1/s1
• InChIKey: YYBPKCZBLFMASG-WHCFWRGISA-N
• XLogP: 3.83
• TPSA: 131.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.35
LogP ≤ 5	3.83
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)-4-[4-(3-chloro-4,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?

The IUPAC name of (2S,3R,4R,5R,6R)-4-[4-(3-chloro-4,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 138516875) is (2S,3R,4R,5R,6R)-4-[4-(3-chloro-4,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol.

What is the SMILES notation for (2S,3R,4R,5R,6R)-4-[4-(3-chloro-4,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?

The canonical SMILES for (2S,3R,4R,5R,6R)-4-[4-(3-chloro-4,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(Cl)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1.

What is the InChIKey of (2S,3R,4R,5R,6R)-4-[4-(3-chloro-4,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?

The InChIKey is YYBPKCZBLFMASG-WHCFWRGISA-N. The full InChI is InChI=1S/C24H19Cl2F5N6O4/c1-9-32-23(37(34-9)16-6-11(25)2-3-12(16)24(29,30)31)22-21(40)19(20(39)17(8-38)41-22)36-7-15(33-35-36)10-4-13(26)18(28)14(27)5-10/h2-7,17,19-22,38-40H,8H2,1H3/t17-,19+,20+,21-,22-/m1/s1.

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

(2S,3R,4R,5R,6R)-4-[4-(3-chloro-4,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 621.35 g/mol, XLogP of 3.83, 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)-4-[4-(3-chloro-4,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 138516875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).