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

C22H18BrF3N6O3 — CID 142552193

IUPAC6-[4-(4-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESOCC1OC(c2nncn2-c2ccc(Br)cc2)CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C22H18BrF3N6O3/c23-12-1-3-13(4-2-12)31-10-27-29-22(31)18-7-17(21(34)19(9-33)35-18)32-8-16(28-30-32)11-5-14(24)20(26)15(25)6-11/h1-6,8,10,17-19,21,33-34H,7,9H2
InChIKeyHMSYKMHRHKGEEO-UHFFFAOYSA-N
MW551.32 g/mol
LogP3.13
Rot. Bonds5

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

6-[4-(4-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 142552193) has the molecular formula C22H18BrF3N6O3 and a molecular weight of 551.32 g/mol. Its IUPAC name is 6-[4-(4-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-[4-(4-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID142552193
Molecular FormulaC22H18BrF3N6O3
Molecular Weight551.32 g/mol
Exact Mass550.06
IUPAC Name6-[4-(4-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESOCC1OC(c2nncn2-c2ccc(Br)cc2)CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
InChIInChI=1S/C22H18BrF3N6O3/c23-12-1-3-13(4-2-12)31-10-27-29-22(31)18-7-17(21(34)19(9-33)35-18)32-8-16(28-30-32)11-5-14(24)20(26)15(25)6-11/h1-6,8,10,17-19,21,33-34H,7,9H2
InChIKeyHMSYKMHRHKGEEO-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-[4-(4-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol with MolForge

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Related Compounds

US11267811, Example 311
CID 138516679
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505700
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505713
US11267811, Example A28
CID 138516435
US11267811, Example A27
CID 138516439
Gal-3 inhibitor 6
CID 138516448
US11267811, Example 60
CID 138516510
US11267811, Example 309
CID 138516562
US11267811, Example 62
CID 138516627
US11267811, Example A19
CID 138517127
US11267811, Example 68
CID 138577215
US11267811, Example 308
CID 156376711

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-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-[4-(4-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 142552193) is 6-[4-(4-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-[4-(4-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-[4-(4-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is OCC1OC(c2nncn2-c2ccc(Br)cc2)CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.
What is the InChIKey of 6-[4-(4-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is HMSYKMHRHKGEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF3N6O3/c23-12-1-3-13(4-2-12)31-10-27-29-22(31)18-7-17(21(34)19(9-33)35-18)32-8-16(28-30-32)11-5-14(24)20(26)15(25)6-11/h1-6,8,10,17-19,21,33-34H,7,9H2.
What are the key properties of 6-[4-(4-bromophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
6-[4-(4-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-[4-(4-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 142552193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).