2-amino-N-[[1-[(2-bromo-3-fluorophenyl)methyl]triazol-4-yl]methyl]acetamide

C12H13BrFN5O — CID 114778514

IUPAC2-amino-N-[[1-[(2-bromo-3-fluorophenyl)methyl]triazol-4-yl]methyl]acetamide
SMILESNCC(=O)NCc1cn(Cc2cccc(F)c2Br)nn1
InChIInChI=1S/C12H13BrFN5O/c13-12-8(2-1-3-10(12)14)6-19-7-9(17-18-19)5-16-11(20)4-15/h1-3,7H,4-6,15H2,(H,16,20)
InChIKeyKUFHGHVXOBYSME-UHFFFAOYSA-N
MW342.17 g/mol
LogP0.80
Rot. Bonds5

About 2-amino-N-[[1-[(2-bromo-3-fluorophenyl)methyl]triazol-4-yl]methyl]acetamide

2-amino-N-[[1-[(2-bromo-3-fluorophenyl)methyl]triazol-4-yl]methyl]acetamide (PubChem CID 114778514) has the molecular formula C12H13BrFN5O and a molecular weight of 342.17 g/mol. Its IUPAC name is 2-amino-N-[[1-[(2-bromo-3-fluorophenyl)methyl]triazol-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[[1-[(2-bromo-3-fluorophenyl)methyl]triazol-4-yl]methyl]acetamide
PubChem CID114778514
Molecular FormulaC12H13BrFN5O
Molecular Weight342.17 g/mol
Exact Mass341.03
IUPAC Name2-amino-N-[[1-[(2-bromo-3-fluorophenyl)methyl]triazol-4-yl]methyl]acetamide
SMILESNCC(=O)NCc1cn(Cc2cccc(F)c2Br)nn1
InChIInChI=1S/C12H13BrFN5O/c13-12-8(2-1-3-10(12)14)6-19-7-9(17-18-19)5-16-11(20)4-15/h1-3,7H,4-6,15H2,(H,16,20)
InChIKeyKUFHGHVXOBYSME-UHFFFAOYSA-N
XLogP0.80
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[[1-[(2,3-difluorophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778664
2-amino-N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114933223
2-amino-N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778147
2-amino-N-[[1-[(2,5-difluorophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778543
4-[[4-[[(2-aminoacetyl)amino]methyl]triazol-1-yl]methyl]benzamide
CID 114778729
2-amino-N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]acetamide
CID 114778471
2-amino-N-[[1-[(6-methoxy-2-pyridinyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778690
2-amino-N-[[1-[2-(4-bromophenoxy)ethyl]triazol-4-yl]methyl]acetamide
CID 114778611
2-amino-N-[[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]methyl]acetamide
CID 114778434
2-amino-N-[[1-(5-fluoropentyl)triazol-4-yl]methyl]acetamide
CID 114280351
2-amino-N-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778828
2-amino-N-[[1-(5-bromo-2-fluorophenyl)triazol-4-yl]methyl]acetamide
CID 114778017

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[1-[(2-bromo-3-fluorophenyl)methyl]triazol-4-yl]methyl]acetamide?
The IUPAC name of 2-amino-N-[[1-[(2-bromo-3-fluorophenyl)methyl]triazol-4-yl]methyl]acetamide (CID 114778514) is 2-amino-N-[[1-[(2-bromo-3-fluorophenyl)methyl]triazol-4-yl]methyl]acetamide.
What is the SMILES notation for 2-amino-N-[[1-[(2-bromo-3-fluorophenyl)methyl]triazol-4-yl]methyl]acetamide?
The canonical SMILES for 2-amino-N-[[1-[(2-bromo-3-fluorophenyl)methyl]triazol-4-yl]methyl]acetamide is NCC(=O)NCc1cn(Cc2cccc(F)c2Br)nn1.
What is the InChIKey of 2-amino-N-[[1-[(2-bromo-3-fluorophenyl)methyl]triazol-4-yl]methyl]acetamide?
The InChIKey is KUFHGHVXOBYSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN5O/c13-12-8(2-1-3-10(12)14)6-19-7-9(17-18-19)5-16-11(20)4-15/h1-3,7H,4-6,15H2,(H,16,20).
What are the key properties of 2-amino-N-[[1-[(2-bromo-3-fluorophenyl)methyl]triazol-4-yl]methyl]acetamide?
2-amino-N-[[1-[(2-bromo-3-fluorophenyl)methyl]triazol-4-yl]methyl]acetamide has a molecular weight of 342.17 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[1-[(2-bromo-3-fluorophenyl)methyl]triazol-4-yl]methyl]acetamide is sourced from PubChem (CID 114778514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).