N-(3-bromophenyl)-2-[4-butan-2-yl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide

C20H21BrN4O2 — CID 46366703

IUPACN-(3-bromophenyl)-2-[4-butan-2-yl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2cccc(Br)c2)c(-n2cnnc2)c1
InChIInChI=1S/C20H21BrN4O2/c1-3-14(2)15-7-8-19(18(9-15)25-12-22-23-13-25)27-11-20(26)24-17-6-4-5-16(21)10-17/h4-10,12-14H,3,11H2,1-2H3,(H,24,26)
InChIKeyKPQLKHNLGUTFDT-UHFFFAOYSA-N
MW429.32 g/mol
LogP4.56
Rot. Bonds7

About N-(3-bromophenyl)-2-[4-butan-2-yl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide

N-(3-bromophenyl)-2-[4-butan-2-yl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide (PubChem CID 46366703) has the molecular formula C20H21BrN4O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[4-butan-2-yl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[4-butan-2-yl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide
PubChem CID46366703
Molecular FormulaC20H21BrN4O2
Molecular Weight429.32 g/mol
Exact Mass428.08
IUPAC NameN-(3-bromophenyl)-2-[4-butan-2-yl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2cccc(Br)c2)c(-n2cnnc2)c1
InChIInChI=1S/C20H21BrN4O2/c1-3-14(2)15-7-8-19(18(9-15)25-12-22-23-13-25)27-11-20(26)24-17-6-4-5-16(21)10-17/h4-10,12-14H,3,11H2,1-2H3,(H,24,26)
InChIKeyKPQLKHNLGUTFDT-UHFFFAOYSA-N
XLogP4.56
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromophenyl)-2-(4-bromo-2-propan-2-ylphenoxy)acetamide
CID 17252223
N-(3-bromophenyl)-2-(2,4-dimethylphenoxy)acetamide
CID 876443
2-(4-bromo-2-chlorophenoxy)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide
CID 7313472
2-(4-bromo-2-chlorophenoxy)-N-(4-butan-2-ylphenyl)acetamide
CID 4623642
3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide
CID 17197070
2-(4-bromo-2-fluorophenoxy)-N-[3-(1,2,4-triazol-4-yl)phenyl]acetamide
CID 39278809
3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbenzamide
CID 17189643
N-(4-ethoxyphenyl)-2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide
CID 46366665
2-(2-bromo-4-ethylphenoxy)-N-(3-bromophenyl)acetamide
CID 19202087
2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(3-bromophenyl)acetamide
CID 78933587
N-(4-chlorophenyl)-2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide
CID 39890141
N-(2-hydroxy-5-propan-2-ylphenyl)-2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide
CID 39890185

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[4-butan-2-yl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide?
The IUPAC name of N-(3-bromophenyl)-2-[4-butan-2-yl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide (CID 46366703) is N-(3-bromophenyl)-2-[4-butan-2-yl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[4-butan-2-yl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[4-butan-2-yl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide is CCC(C)c1ccc(OCC(=O)Nc2cccc(Br)c2)c(-n2cnnc2)c1.
What is the InChIKey of N-(3-bromophenyl)-2-[4-butan-2-yl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide?
The InChIKey is KPQLKHNLGUTFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2/c1-3-14(2)15-7-8-19(18(9-15)25-12-22-23-13-25)27-11-20(26)24-17-6-4-5-16(21)10-17/h4-10,12-14H,3,11H2,1-2H3,(H,24,26).
What are the key properties of N-(3-bromophenyl)-2-[4-butan-2-yl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide?
N-(3-bromophenyl)-2-[4-butan-2-yl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide has a molecular weight of 429.32 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[4-butan-2-yl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide is sourced from PubChem (CID 46366703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).