2-amino-N-[[1-[2-(4-bromophenoxy)ethyl]triazol-4-yl]methyl]acetamide

C13H16BrN5O2 — CID 114778611

IUPAC2-amino-N-[[1-[2-(4-bromophenoxy)ethyl]triazol-4-yl]methyl]acetamide
SMILESNCC(=O)NCc1cn(CCOc2ccc(Br)cc2)nn1
InChIInChI=1S/C13H16BrN5O2/c14-10-1-3-12(4-2-10)21-6-5-19-9-11(17-18-19)8-16-13(20)7-15/h1-4,9H,5-8,15H2,(H,16,20)
InChIKeyLGDDHVLBPRLGFV-UHFFFAOYSA-N
MW354.21 g/mol
LogP0.69
Rot. Bonds7

About 2-amino-N-[[1-[2-(4-bromophenoxy)ethyl]triazol-4-yl]methyl]acetamide

2-amino-N-[[1-[2-(4-bromophenoxy)ethyl]triazol-4-yl]methyl]acetamide (PubChem CID 114778611) has the molecular formula C13H16BrN5O2 and a molecular weight of 354.21 g/mol. Its IUPAC name is 2-amino-N-[[1-[2-(4-bromophenoxy)ethyl]triazol-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[[1-[2-(4-bromophenoxy)ethyl]triazol-4-yl]methyl]acetamide
PubChem CID114778611
Molecular FormulaC13H16BrN5O2
Molecular Weight354.21 g/mol
Exact Mass353.05
IUPAC Name2-amino-N-[[1-[2-(4-bromophenoxy)ethyl]triazol-4-yl]methyl]acetamide
SMILESNCC(=O)NCc1cn(CCOc2ccc(Br)cc2)nn1
InChIInChI=1S/C13H16BrN5O2/c14-10-1-3-12(4-2-10)21-6-5-19-9-11(17-18-19)8-16-13(20)7-15/h1-4,9H,5-8,15H2,(H,16,20)
InChIKeyLGDDHVLBPRLGFV-UHFFFAOYSA-N
XLogP0.69
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-[[1-(2-pyridin-2-ylethyl)triazol-4-yl]methyl]acetamide
CID 114778652
2-amino-N-[[1-(5-fluoropentyl)triazol-4-yl]methyl]acetamide
CID 114280351
2-amino-N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]acetamide
CID 114778471
2,2,2-trifluoro-N-[[1-(2-phenoxyethyl)triazol-4-yl]methyl]acetamide
CID 126842180
2-amino-N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778147
2-amino-N-[[1-(3-phenylpropyl)triazol-4-yl]methyl]acetamide
CID 114778162
2-amino-N-[[1-[(2-bromo-3-fluorophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778514
N-methyl-1-[1-[2-(4-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 62450708
2-amino-N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114933223
4-[[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]methyl]benzamide
CID 114778729
2-amino-N-[[1-[2-oxo-2-(pentan-3-ylamino)ethyl]triazol-4-yl]methyl]acetamide
CID 114778830
2-amino-N-[[1-(3-imidazol-1-ylpropyl)triazol-4-yl]methyl]acetamide
CID 114778822

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[1-[2-(4-bromophenoxy)ethyl]triazol-4-yl]methyl]acetamide?
The IUPAC name of 2-amino-N-[[1-[2-(4-bromophenoxy)ethyl]triazol-4-yl]methyl]acetamide (CID 114778611) is 2-amino-N-[[1-[2-(4-bromophenoxy)ethyl]triazol-4-yl]methyl]acetamide.
What is the SMILES notation for 2-amino-N-[[1-[2-(4-bromophenoxy)ethyl]triazol-4-yl]methyl]acetamide?
The canonical SMILES for 2-amino-N-[[1-[2-(4-bromophenoxy)ethyl]triazol-4-yl]methyl]acetamide is NCC(=O)NCc1cn(CCOc2ccc(Br)cc2)nn1.
What is the InChIKey of 2-amino-N-[[1-[2-(4-bromophenoxy)ethyl]triazol-4-yl]methyl]acetamide?
The InChIKey is LGDDHVLBPRLGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O2/c14-10-1-3-12(4-2-10)21-6-5-19-9-11(17-18-19)8-16-13(20)7-15/h1-4,9H,5-8,15H2,(H,16,20).
What are the key properties of 2-amino-N-[[1-[2-(4-bromophenoxy)ethyl]triazol-4-yl]methyl]acetamide?
2-amino-N-[[1-[2-(4-bromophenoxy)ethyl]triazol-4-yl]methyl]acetamide has a molecular weight of 354.21 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[1-[2-(4-bromophenoxy)ethyl]triazol-4-yl]methyl]acetamide is sourced from PubChem (CID 114778611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).