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

C18H18F3N5O4 — CID 138505707

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

2-(hydroxymethyl)-6-(2-methylpyrazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138505707) has the molecular formula C18H18F3N5O4 and a molecular weight of 425.37 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(2-methylpyrazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-(2-methylpyrazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 138505707
• Molecular Formula: C18H18F3N5O4
• Molecular Weight: 425.37 g/mol
• Exact Mass: 425.13
• IUPAC Name: 2-(hydroxymethyl)-6-(2-methylpyrazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: Cn1nccc1C1OC(CO)C(O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
• InChI: InChI=1S/C18H18F3N5O4/c1-25-12(2-3-22-25)18-17(29)15(16(28)13(7-27)30-18)26-6-11(23-24-26)8-4-9(19)14(21)10(20)5-8/h2-6,13,15-18,27-29H,7H2,1H3
• InChIKey: TXGXIBKSQHDNAX-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 118.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.37
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(hydroxymethyl)-6-(2-methylpyrazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138505707) is 2-(hydroxymethyl)-6-(2-methylpyrazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

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

The canonical SMILES for 2-(hydroxymethyl)-6-(2-methylpyrazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is Cn1nccc1C1OC(CO)C(O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.

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

The InChIKey is TXGXIBKSQHDNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O4/c1-25-12(2-3-22-25)18-17(29)15(16(28)13(7-27)30-18)26-6-11(23-24-26)8-4-9(19)14(21)10(20)5-8/h2-6,13,15-18,27-29H,7H2,1H3.

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

2-(hydroxymethyl)-6-(2-methylpyrazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 425.37 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-(2-methylpyrazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138505707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).