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

C20H19BrClN7O4S — CID 164848592

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

(2S,4R,5R)-2-[2-(2-bromo-5-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol (PubChem CID 164848592) has the molecular formula C20H19BrClN7O4S and a molecular weight of 568.84 g/mol. Its IUPAC name is (2S,4R,5R)-2-[2-(2-bromo-5-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,4R,5R)-2-[2-(2-bromo-5-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 164848592
• Molecular Formula: C20H19BrClN7O4S
• Molecular Weight: 568.84 g/mol
• Exact Mass: 567.01
• IUPAC Name: (2S,4R,5R)-2-[2-(2-bromo-5-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol
• SMILES: Cc1nc([C@@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4nccs4)nn3)C2O)n(-c2cc(Cl)ccc2Br)n1
• InChI: InChI=1S/C20H19BrClN7O4S/c1-9-24-19(29(26-9)13-6-10(22)2-3-11(13)21)18-17(32)15(16(31)14(8-30)33-18)28-7-12(25-27-28)20-23-4-5-34-20/h2-7,14-18,30-32H,8H2,1H3/t14?,15-,16-,17?,18+/m0/s1
• InChIKey: SEKHTWZGLAVIHW-HBWZYELFSA-N
• XLogP: 2.10
• TPSA: 144.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.84
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S,4R,5R)-2-[2-(2-bromo-5-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol (CID 164848592) is (2S,4R,5R)-2-[2-(2-bromo-5-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol.

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

The canonical SMILES for (2S,4R,5R)-2-[2-(2-bromo-5-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol is Cc1nc([C@@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4nccs4)nn3)C2O)n(-c2cc(Cl)ccc2Br)n1.

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

The InChIKey is SEKHTWZGLAVIHW-HBWZYELFSA-N. The full InChI is InChI=1S/C20H19BrClN7O4S/c1-9-24-19(29(26-9)13-6-10(22)2-3-11(13)21)18-17(32)15(16(31)14(8-30)33-18)28-7-12(25-27-28)20-23-4-5-34-20/h2-7,14-18,30-32H,8H2,1H3/t14?,15-,16-,17?,18+/m0/s1.

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

(2S,4R,5R)-2-[2-(2-bromo-5-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 568.84 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R)-2-[2-(2-bromo-5-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 164848592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).