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

C26H24BrClF2N6O4 — CID 138517026

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

(2S,3R,4R,5R,6R)-4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 138517026) has the molecular formula C26H24BrClF2N6O4 and a molecular weight of 637.87 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-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-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
• PubChem CID: 138517026
• Molecular Formula: C26H24BrClF2N6O4
• Molecular Weight: 637.87 g/mol
• Exact Mass: 636.07
• IUPAC Name: (2S,3R,4R,5R,6R)-4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-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(Br)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C2CC2)n1
• InChI: InChI=1S/C26H24BrClF2N6O4/c1-11-31-26(36(33-11)19-8-14(28)4-5-15(19)12-2-3-12)25-24(39)22(23(38)20(10-37)40-25)35-9-18(32-34-35)13-6-16(29)21(27)17(30)7-13/h4-9,12,20,22-25,37-39H,2-3,10H2,1H3/t20-,22+,23+,24-,25-/m1/s1
• InChIKey: VLZZPGBNZCVFDG-HSQNVRHTSA-N
• XLogP: 3.80
• TPSA: 131.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.87
LogP ≤ 5	3.80
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-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-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-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 138517026) is (2S,3R,4R,5R,6R)-4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-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-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-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-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-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(Br)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C2CC2)n1.

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

The InChIKey is VLZZPGBNZCVFDG-HSQNVRHTSA-N. The full InChI is InChI=1S/C26H24BrClF2N6O4/c1-11-31-26(36(33-11)19-8-14(28)4-5-15(19)12-2-3-12)25-24(39)22(23(38)20(10-37)40-25)35-9-18(32-34-35)13-6-16(29)21(27)17(30)7-13/h4-9,12,20,22-25,37-39H,2-3,10H2,1H3/t20-,22+,23+,24-,25-/m1/s1.

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

(2S,3R,4R,5R,6R)-4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 637.87 g/mol, XLogP of 3.80, 6 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-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 138517026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).