(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C21H19F3N6O4S — CID 138516520

About (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516520) has the molecular formula C21H19F3N6O4S and a molecular weight of 508.48 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 138516520
• Molecular Formula: C21H19F3N6O4S
• Molecular Weight: 508.48 g/mol
• Exact Mass: 508.11
• IUPAC Name: (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: OC[C@H]1O[C@@H](c2nncn2Cc2cccs2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C21H19F3N6O4S/c22-12-4-10(5-13(23)16(12)24)14-7-30(28-26-14)17-18(32)15(8-31)34-20(19(17)33)21-27-25-9-29(21)6-11-2-1-3-35-11/h1-5,7,9,15,17-20,31-33H,6,8H2/t15-,17+,18+,19-,20-/m1/s1
• InChIKey: PMBIWIAXXIHNCS-DABHTEOTSA-N
• XLogP: 1.46
• TPSA: 131.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.48
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516520) is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

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

The canonical SMILES for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OC[C@H]1O[C@@H](c2nncn2Cc2cccs2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.

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

The InChIKey is PMBIWIAXXIHNCS-DABHTEOTSA-N. The full InChI is InChI=1S/C21H19F3N6O4S/c22-12-4-10(5-13(23)16(12)24)14-7-30(28-26-14)17-18(32)15(8-31)34-20(19(17)33)21-27-25-9-29(21)6-11-2-1-3-35-11/h1-5,7,9,15,17-20,31-33H,6,8H2/t15-,17+,18+,19-,20-/m1/s1.

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

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 508.48 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138516520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).