1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]triazole-4-carboxylic acid

C12H12BrFN4O2 — CID 103243191

IUPAC1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNCc2cc(Br)ccc2F)nn1
InChIInChI=1S/C12H12BrFN4O2/c13-9-1-2-10(14)8(5-9)6-15-3-4-18-7-11(12(19)20)16-17-18/h1-2,5,7,15H,3-4,6H2,(H,19,20)
InChIKeyFKDFMSPQJVMSAZ-UHFFFAOYSA-N
MW343.16 g/mol
LogP1.67
Rot. Bonds6

About 1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]triazole-4-carboxylic acid

1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]triazole-4-carboxylic acid (PubChem CID 103243191) has the molecular formula C12H12BrFN4O2 and a molecular weight of 343.16 g/mol. Its IUPAC name is 1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]triazole-4-carboxylic acid
PubChem CID103243191
Molecular FormulaC12H12BrFN4O2
Molecular Weight343.16 g/mol
Exact Mass342.01
IUPAC Name1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNCc2cc(Br)ccc2F)nn1
InChIInChI=1S/C12H12BrFN4O2/c13-9-1-2-10(14)8(5-9)6-15-3-4-18-7-11(12(19)20)16-17-18/h1-2,5,7,15H,3-4,6H2,(H,19,20)
InChIKeyFKDFMSPQJVMSAZ-UHFFFAOYSA-N
XLogP1.67
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-bromo-4-chloroanilino)ethyl]triazole-4-carboxylic acid
CID 103259296
1-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62581065
1-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]triazole-4-carboxylic acid
CID 103243079
1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103238187
4-fluoro-3-[[2-(triazol-1-yl)ethylamino]methyl]benzoic acid
CID 107453283
5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one
CID 115236526
1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 107575633
2-[(5-bromo-2-fluorophenyl)methylamino]-N-methylacetamide
CID 43214414
3-amino-4-[(5-bromo-2-fluorophenyl)methylamino]butanoic acid
CID 115241706
1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103255652
1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid
CID 43151006
1-[3-[(5-bromo-2-fluorophenyl)methylamino]propyl]piperidin-4-ol
CID 110906464

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]triazole-4-carboxylic acid (CID 103243191) is 1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCNCc2cc(Br)ccc2F)nn1.
What is the InChIKey of 1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]triazole-4-carboxylic acid?
The InChIKey is FKDFMSPQJVMSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O2/c13-9-1-2-10(14)8(5-9)6-15-3-4-18-7-11(12(19)20)16-17-18/h1-2,5,7,15H,3-4,6H2,(H,19,20).
What are the key properties of 1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]triazole-4-carboxylic acid?
1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]triazole-4-carboxylic acid has a molecular weight of 343.16 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103243191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).