6-[2-(3-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C22H18BrF3N6O3 — CID 142552520

IUPAC6-[2-(3-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESOCC1OC(c2ncnn2-c2cccc(Br)c2)CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C22H18BrF3N6O3/c23-12-2-1-3-13(6-12)32-22(27-10-28-32)18-7-17(21(34)19(9-33)35-18)31-8-16(29-30-31)11-4-14(24)20(26)15(25)5-11/h1-6,8,10,17-19,21,33-34H,7,9H2
InChIKeyRTSWSZHWKJMZOL-UHFFFAOYSA-N
MW551.32 g/mol
LogP3.13
Rot. Bonds5

About 6-[2-(3-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

6-[2-(3-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 142552520) has the molecular formula C22H18BrF3N6O3 and a molecular weight of 551.32 g/mol. Its IUPAC name is 6-[2-(3-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

Compound Name6-[2-(3-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID142552520
Molecular FormulaC22H18BrF3N6O3
Molecular Weight551.32 g/mol
Exact Mass550.06
IUPAC Name6-[2-(3-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESOCC1OC(c2ncnn2-c2cccc(Br)c2)CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C22H18BrF3N6O3/c23-12-2-1-3-13(6-12)32-22(27-10-28-32)18-7-17(21(34)19(9-33)35-18)31-8-16(29-30-31)11-4-14(24)20(26)15(25)5-11/h1-6,8,10,17-19,21,33-34H,7,9H2
InChIKeyRTSWSZHWKJMZOL-UHFFFAOYSA-N
XLogP3.13
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.32
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[2-(3-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The IUPAC name of 6-[2-(3-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 142552520) is 6-[2-(3-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.
What is the SMILES notation for 6-[2-(3-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The canonical SMILES for 6-[2-(3-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is OCC1OC(c2ncnn2-c2cccc(Br)c2)CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.
What is the InChIKey of 6-[2-(3-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is RTSWSZHWKJMZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF3N6O3/c23-12-2-1-3-13(6-12)32-22(27-10-28-32)18-7-17(21(34)19(9-33)35-18)31-8-16(29-30-31)11-4-14(24)20(26)15(25)5-11/h1-6,8,10,17-19,21,33-34H,7,9H2.
What are the key properties of 6-[2-(3-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
6-[2-(3-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 551.32 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 142552520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).