(2S,4R,5R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol

C21H19ClF3N7O4S — CID 171441713

About (2S,4R,5R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol

(2S,4R,5R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 171441713) has the molecular formula C21H19ClF3N7O4S and a molecular weight of 557.94 g/mol. Its IUPAC name is (2S,4R,5R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,4R,5R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
• PubChem CID: 171441713
• Molecular Formula: C21H19ClF3N7O4S
• Molecular Weight: 557.94 g/mol
• Exact Mass: 557.09
• IUPAC Name: (2S,4R,5R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
• SMILES: Nc1nc(-c2cn([C@@H]3C(O)[C@H](c4ccnn4-c4cc(Cl)ccc4C(F)(F)F)OC(CO)[C@@H]3O)nn2)cs1
• InChI: InChI=1S/C21H19ClF3N7O4S/c22-9-1-2-10(21(23,24)25)14(5-9)32-13(3-4-27-32)19-18(35)16(17(34)15(7-33)36-19)31-6-11(29-30-31)12-8-37-20(26)28-12/h1-6,8,15-19,33-35H,7H2,(H2,26,28)/t15?,16-,17-,18?,19-/m0/s1
• InChIKey: UTJZBIDWBGITOR-YMVWIMJXSA-N
• XLogP: 2.24
• TPSA: 157.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.94
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?

The IUPAC name of (2S,4R,5R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 171441713) is (2S,4R,5R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol.

What is the SMILES notation for (2S,4R,5R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?

The canonical SMILES for (2S,4R,5R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is Nc1nc(-c2cn([C@@H]3C(O)[C@H](c4ccnn4-c4cc(Cl)ccc4C(F)(F)F)OC(CO)[C@@H]3O)nn2)cs1.

What is the InChIKey of (2S,4R,5R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?

The InChIKey is UTJZBIDWBGITOR-YMVWIMJXSA-N. The full InChI is InChI=1S/C21H19ClF3N7O4S/c22-9-1-2-10(21(23,24)25)14(5-9)32-13(3-4-27-32)19-18(35)16(17(34)15(7-33)36-19)31-6-11(29-30-31)12-8-37-20(26)28-12/h1-6,8,15-19,33-35H,7H2,(H2,26,28)/t15?,16-,17-,18?,19-/m0/s1.

What are the key properties of (2S,4R,5R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?

(2S,4R,5R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 557.94 g/mol, XLogP of 2.24, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 171441713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).