2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide

C18H16BrFN4O3 — CID 56524740

IUPAC2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)COc3ccc(Br)cc3F)n2)cc1
InChIInChI=1S/C18H16BrFN4O3/c1-26-13-5-2-11(3-6-13)18-22-16(23-24-18)9-21-17(25)10-27-15-7-4-12(19)8-14(15)20/h2-8H,9-10H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyVQCFIJORVYQSNS-UHFFFAOYSA-N
MW435.25 g/mol
LogP3.08
Rot. Bonds7

About 2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide

2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide (PubChem CID 56524740) has the molecular formula C18H16BrFN4O3 and a molecular weight of 435.25 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
PubChem CID56524740
Molecular FormulaC18H16BrFN4O3
Molecular Weight435.25 g/mol
Exact Mass434.04
IUPAC Name2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)COc3ccc(Br)cc3F)n2)cc1
InChIInChI=1S/C18H16BrFN4O3/c1-26-13-5-2-11(3-6-13)18-22-16(23-24-18)9-21-17(25)10-27-15-7-4-12(19)8-14(15)20/h2-8H,9-10H2,1H3,(H,21,25)(H,22,23,24)
InChIKeyVQCFIJORVYQSNS-UHFFFAOYSA-N
XLogP3.08
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.25
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]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

3-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-[2-(methylamino)-2-oxoethoxy]benzamide
CID 56523615
3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
CID 56527762
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 56524776
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 56524003
3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
CID 56527800
N-[bis(4-methoxyphenyl)methyl]-2-(4-bromo-2-fluorophenoxy)acetamide
CID 27716942
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 56524279
2-(2,5-dimethoxyphenyl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide
CID 16672587
7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride
CID 119776049
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dipropoxybenzamide
CID 56524628
2-(4-bromo-2-fluorophenoxy)-N-(pyridin-4-ylmethyl)acetamide
CID 2620956
4-(2-ethoxyphenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]butanamide
CID 56524435

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide?
The IUPAC name of 2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide (CID 56524740) is 2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide is COc1ccc(-c2n[nH]c(CNC(=O)COc3ccc(Br)cc3F)n2)cc1.
What is the InChIKey of 2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide?
The InChIKey is VQCFIJORVYQSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4O3/c1-26-13-5-2-11(3-6-13)18-22-16(23-24-18)9-21-17(25)10-27-15-7-4-12(19)8-14(15)20/h2-8H,9-10H2,1H3,(H,21,25)(H,22,23,24).
What are the key properties of 2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide?
2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide has a molecular weight of 435.25 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide is sourced from PubChem (CID 56524740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).