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

C24H22FN7O4S — CID 138505798

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

(2R,3R,4R,5R,6S)-4-[4-(4-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol (PubChem CID 138505798) has the molecular formula C24H22FN7O4S and a molecular weight of 523.55 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-4-[4-(4-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6S)-4-[4-(4-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol
• PubChem CID: 138505798
• Molecular Formula: C24H22FN7O4S
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.14
• IUPAC Name: (2R,3R,4R,5R,6S)-4-[4-(4-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol
• SMILES: Cc1nc2ccc(-n3ncnc3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5ccc(F)cc5)nn4)[C@H]3O)cc2s1
• InChI: InChI=1S/C24H22FN7O4S/c1-12-28-16-7-6-15(8-19(16)37-12)32-24(26-11-27-32)23-22(35)20(21(34)18(10-33)36-23)31-9-17(29-30-31)13-2-4-14(25)5-3-13/h2-9,11,18,20-23,33-35H,10H2,1H3/t18-,20+,21+,22-,23-/m1/s1
• InChIKey: OGMXRVMFPKYASV-YDXQKAQTSA-N
• XLogP: 1.98
• TPSA: 144.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4R,5R,6S)-4-[4-(4-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol (CID 138505798) is (2R,3R,4R,5R,6S)-4-[4-(4-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol.

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

The canonical SMILES for (2R,3R,4R,5R,6S)-4-[4-(4-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol is Cc1nc2ccc(-n3ncnc3[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(-c5ccc(F)cc5)nn4)[C@H]3O)cc2s1.

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

The InChIKey is OGMXRVMFPKYASV-YDXQKAQTSA-N. The full InChI is InChI=1S/C24H22FN7O4S/c1-12-28-16-7-6-15(8-19(16)37-12)32-24(26-11-27-32)23-22(35)20(21(34)18(10-33)36-23)31-9-17(29-30-31)13-2-4-14(25)5-3-13/h2-9,11,18,20-23,33-35H,10H2,1H3/t18-,20+,21+,22-,23-/m1/s1.

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

(2R,3R,4R,5R,6S)-4-[4-(4-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol has a molecular weight of 523.55 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6S)-4-[4-(4-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxane-3,5-diol is sourced from PubChem (CID 138505798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).