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

C20H19Cl2N7O4S — CID 164848597

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

(2S,4R,5R)-2-[4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol (PubChem CID 164848597) has the molecular formula C20H19Cl2N7O4S and a molecular weight of 524.39 g/mol. Its IUPAC name is (2S,4R,5R)-2-[4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,4R,5R)-2-[4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 164848597
• Molecular Formula: C20H19Cl2N7O4S
• Molecular Weight: 524.39 g/mol
• Exact Mass: 523.06
• IUPAC Name: (2S,4R,5R)-2-[4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol
• SMILES: Cc1csc(-c2cn([C@@H]3C(O)[C@H](c4nncn4-c4cc(Cl)ccc4Cl)OC(CO)[C@@H]3O)nn2)n1
• InChI: InChI=1S/C20H19Cl2N7O4S/c1-9-7-34-20(24-9)12-5-29(27-25-12)15-16(31)14(6-30)33-18(17(15)32)19-26-23-8-28(19)13-4-10(21)2-3-11(13)22/h2-5,7-8,14-18,30-32H,6H2,1H3/t14?,15-,16-,17?,18+/m0/s1
• InChIKey: XSWHXXFFZDOJKW-HBWZYELFSA-N
• XLogP: 1.99
• 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	524.39
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S,4R,5R)-2-[4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol (CID 164848597) is (2S,4R,5R)-2-[4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol.

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

The canonical SMILES for (2S,4R,5R)-2-[4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol is Cc1csc(-c2cn([C@@H]3C(O)[C@H](c4nncn4-c4cc(Cl)ccc4Cl)OC(CO)[C@@H]3O)nn2)n1.

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

The InChIKey is XSWHXXFFZDOJKW-HBWZYELFSA-N. The full InChI is InChI=1S/C20H19Cl2N7O4S/c1-9-7-34-20(24-9)12-5-29(27-25-12)15-16(31)14(6-30)33-18(17(15)32)19-26-23-8-28(19)13-4-10(21)2-3-11(13)22/h2-5,7-8,14-18,30-32H,6H2,1H3/t14?,15-,16-,17?,18+/m0/s1.

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

(2S,4R,5R)-2-[4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 524.39 g/mol, XLogP of 1.99, 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-[4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(4-methyl-1,3-thiazol-2-yl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 164848597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).