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

C23H19F3N6O6 — CID 142552181

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

(3R,5R)-2-[4-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 142552181) has the molecular formula C23H19F3N6O6 and a molecular weight of 532.44 g/mol. Its IUPAC name is (3R,5R)-2-[4-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (3R,5R)-2-[4-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 142552181
• Molecular Formula: C23H19F3N6O6
• Molecular Weight: 532.44 g/mol
• Exact Mass: 532.13
• IUPAC Name: (3R,5R)-2-[4-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: OCC1OC(c2nncn2-c2ccc3c(c2)OCO3)[C@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C23H19F3N6O6/c24-12-3-10(4-13(25)18(12)26)14-6-32(30-28-14)19-20(34)17(7-33)38-22(21(19)35)23-29-27-8-31(23)11-1-2-15-16(5-11)37-9-36-15/h1-6,8,17,19-22,33-35H,7,9H2/t17?,19?,20-,21+,22?/m0/s1
• InChIKey: WCNOFZUNEQFHMI-MIRXEQCXSA-N
• XLogP: 1.07
• TPSA: 149.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,5R)-2-[4-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 142552181) is (3R,5R)-2-[4-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

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

The canonical SMILES for (3R,5R)-2-[4-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OCC1OC(c2nncn2-c2ccc3c(c2)OCO3)[C@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.

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

The InChIKey is WCNOFZUNEQFHMI-MIRXEQCXSA-N. The full InChI is InChI=1S/C23H19F3N6O6/c24-12-3-10(4-13(25)18(12)26)14-6-32(30-28-14)19-20(34)17(7-33)38-22(21(19)35)23-29-27-8-31(23)11-1-2-15-16(5-11)37-9-36-15/h1-6,8,17,19-22,33-35H,7,9H2/t17?,19?,20-,21+,22?/m0/s1.

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

(3R,5R)-2-[4-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 532.44 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-2-[4-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 142552181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).