N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H19BrF2N4O2S — CID 43868354

IUPACN-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1-c1ccccc1
InChIInChI=1S/C24H19BrF2N4O2S/c1-15(33-19-10-8-17(26)9-11-19)23-29-30-24(31(23)18-5-3-2-4-6-18)34-14-22(32)28-21-12-7-16(25)13-20(21)27/h2-13,15H,14H2,1H3,(H,28,32)
InChIKeyYCTNDAIGTCGLLI-UHFFFAOYSA-N
MW545.41 g/mol
LogP6.18
Rot. Bonds8

About N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43868354) has the molecular formula C24H19BrF2N4O2S and a molecular weight of 545.41 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID43868354
Molecular FormulaC24H19BrF2N4O2S
Molecular Weight545.41 g/mol
Exact Mass544.04
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1-c1ccccc1
InChIInChI=1S/C24H19BrF2N4O2S/c1-15(33-19-10-8-17(26)9-11-19)23-29-30-24(31(23)18-5-3-2-4-6-18)34-14-22(32)28-21-12-7-16(25)13-20(21)27/h2-13,15H,14H2,1H3,(H,28,32)
InChIKeyYCTNDAIGTCGLLI-UHFFFAOYSA-N
XLogP6.18
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.41
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide 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

N-(4-bromo-2-methylphenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868411
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 43868412
N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43868177
N-(4-bromo-2-fluorophenyl)-2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2945455
N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883653
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 43868376
2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 126109894
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 43868256
N-(2-hydroxyphenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867098
N-(4-bromo-2-fluorophenyl)-2-[[4-ethyl-5-[1-(2-fluorophenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43867576
N-(2,4-dimethoxyphenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869332
N-(4-bromo-2-fluorophenyl)-2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869082

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43868354) is N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1-c1ccccc1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YCTNDAIGTCGLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrF2N4O2S/c1-15(33-19-10-8-17(26)9-11-19)23-29-30-24(31(23)18-5-3-2-4-6-18)34-14-22(32)28-21-12-7-16(25)13-20(21)27/h2-13,15H,14H2,1H3,(H,28,32).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 545.41 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43868354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).