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

C23H19Cl3F2N6O4 — CID 138516809

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

(2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[2-(2,5-dichloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 138516809) has the molecular formula C23H19Cl3F2N6O4 and a molecular weight of 587.80 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[2-(2,5-dichloro-4-fluorophenyl)-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-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[2-(2,5-dichloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
• PubChem CID: 138516809
• Molecular Formula: C23H19Cl3F2N6O4
• Molecular Weight: 587.80 g/mol
• Exact Mass: 586.05
• IUPAC Name: (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[2-(2,5-dichloro-4-fluorophenyl)-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(-c4ccc(Cl)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)c(F)cc2Cl)n1
• InChI: InChI=1S/C23H19Cl3F2N6O4/c1-9-29-23(34(31-9)17-6-12(25)15(28)5-13(17)26)22-21(37)19(20(36)18(8-35)38-22)33-7-16(30-32-33)10-2-3-11(24)14(27)4-10/h2-7,18-22,35-37H,8H2,1H3/t18-,19+,20+,21-,22-/m1/s1
• InChIKey: PVCDRVPLAKQKFB-CDJZJNNCSA-N
• XLogP: 3.47
• TPSA: 131.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.80
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[2-(2,5-dichloro-4-fluorophenyl)-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-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[2-(2,5-dichloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 138516809) is (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[2-(2,5-dichloro-4-fluorophenyl)-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-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[2-(2,5-dichloro-4-fluorophenyl)-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-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[2-(2,5-dichloro-4-fluorophenyl)-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(-c4ccc(Cl)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)c(F)cc2Cl)n1.

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

The InChIKey is PVCDRVPLAKQKFB-CDJZJNNCSA-N. The full InChI is InChI=1S/C23H19Cl3F2N6O4/c1-9-29-23(34(31-9)17-6-12(25)15(28)5-13(17)26)22-21(37)19(20(36)18(8-35)38-22)33-7-16(30-32-33)10-2-3-11(24)14(27)4-10/h2-7,18-22,35-37H,8H2,1H3/t18-,19+,20+,21-,22-/m1/s1.

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

(2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[2-(2,5-dichloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 587.80 g/mol, XLogP of 3.47, 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-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[2-(2,5-dichloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 138516809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).