[5-bromo-2-[2-(oxan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]-(2,3,4-trifluorophenyl)methanol

C16H17BrF3N3O3 — CID 156579553

IUPAC[5-bromo-2-[2-(oxan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]-(2,3,4-trifluorophenyl)methanol
SMILESOC(c1ccc(F)c(F)c1F)c1nc(Br)nn1CCOC1CCCCO1
InChIInChI=1S/C16H17BrF3N3O3/c17-16-21-15(14(24)9-4-5-10(18)13(20)12(9)19)23(22-16)6-8-26-11-3-1-2-7-25-11/h4-5,11,14,24H,1-3,6-8H2
InChIKeyKZNVHTKDGFHIMA-UHFFFAOYSA-N
MW436.23 g/mol
LogP3.08
Rot. Bonds6

About [5-bromo-2-[2-(oxan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]-(2,3,4-trifluorophenyl)methanol

[5-bromo-2-[2-(oxan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]-(2,3,4-trifluorophenyl)methanol (PubChem CID 156579553) has the molecular formula C16H17BrF3N3O3 and a molecular weight of 436.23 g/mol. Its IUPAC name is [5-bromo-2-[2-(oxan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]-(2,3,4-trifluorophenyl)methanol.

Molecular Properties

Compound Name[5-bromo-2-[2-(oxan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]-(2,3,4-trifluorophenyl)methanol
PubChem CID156579553
Molecular FormulaC16H17BrF3N3O3
Molecular Weight436.23 g/mol
Exact Mass435.04
IUPAC Name[5-bromo-2-[2-(oxan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]-(2,3,4-trifluorophenyl)methanol
SMILESOC(c1ccc(F)c(F)c1F)c1nc(Br)nn1CCOC1CCCCO1
InChIInChI=1S/C16H17BrF3N3O3/c17-16-21-15(14(24)9-4-5-10(18)13(20)12(9)19)23(22-16)6-8-26-11-3-1-2-7-25-11/h4-5,11,14,24H,1-3,6-8H2
InChIKeyKZNVHTKDGFHIMA-UHFFFAOYSA-N
XLogP3.08
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.23
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-bromo-2-[2-(oxan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]-(2,3,4-trifluorophenyl)methanol with MolForge

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

Launch Full Analysis

Related Compounds

6-(oxan-2-yloxy)-2-(2,3,4-trifluorophenyl)hexanehydrazide
CID 142606883
6-(2-fluorophenyl)-2-[2-[(2S)-oxan-2-yl]oxyethyl]pyridazin-3-one
CID 99842273
4-bromo-1-[2-[(2R)-oxan-2-yl]oxyethyl]imidazole
CID 129379720
cyclopropyl-[4-iodo-1-[2-(oxan-2-yloxy)ethyl]imidazol-2-yl]methanol
CID 169042452
1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 59984584
ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate
CID 59984579
1-[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]-4-(oxan-2-yloxy)butan-1-one
CID 137333325
5-bromo-N-(3,5-difluorophenyl)-2-(methoxymethyl)-N-[3-(oxan-2-yloxy)propyl]-1,2,4-triazol-3-amine;ethane
CID 163396242
2-bromo-6-[2-(oxan-2-yloxy)ethyl]pyridine
CID 59665437
2-[2-(oxan-2-yloxy)ethyl]phthalazin-1-one
CID 19979310
2-[2-(oxan-2-yloxy)ethyl]pyrrolo[1,2-d][1,2,4]triazin-1-one
CID 119037797
4-[(2-fluorophenyl)methoxy]-1-[2-[(2R)-oxan-2-yl]oxyethyl]piperidine
CID 100668376

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[2-(oxan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]-(2,3,4-trifluorophenyl)methanol?
The IUPAC name of [5-bromo-2-[2-(oxan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]-(2,3,4-trifluorophenyl)methanol (CID 156579553) is [5-bromo-2-[2-(oxan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]-(2,3,4-trifluorophenyl)methanol.
What is the SMILES notation for [5-bromo-2-[2-(oxan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]-(2,3,4-trifluorophenyl)methanol?
The canonical SMILES for [5-bromo-2-[2-(oxan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]-(2,3,4-trifluorophenyl)methanol is OC(c1ccc(F)c(F)c1F)c1nc(Br)nn1CCOC1CCCCO1.
What is the InChIKey of [5-bromo-2-[2-(oxan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]-(2,3,4-trifluorophenyl)methanol?
The InChIKey is KZNVHTKDGFHIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF3N3O3/c17-16-21-15(14(24)9-4-5-10(18)13(20)12(9)19)23(22-16)6-8-26-11-3-1-2-7-25-11/h4-5,11,14,24H,1-3,6-8H2.
What are the key properties of [5-bromo-2-[2-(oxan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]-(2,3,4-trifluorophenyl)methanol?
[5-bromo-2-[2-(oxan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]-(2,3,4-trifluorophenyl)methanol has a molecular weight of 436.23 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[2-(oxan-2-yloxy)ethyl]-1,2,4-triazol-3-yl]-(2,3,4-trifluorophenyl)methanol is sourced from PubChem (CID 156579553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).