2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid

C12H10BrFN4O3 — CID 114558604

IUPAC2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)c2c(F)cccc2Br)nn1
InChIInChI=1S/C12H10BrFN4O3/c13-8-2-1-3-9(14)11(8)12(21)15-4-7-5-18(17-16-7)6-10(19)20/h1-3,5H,4,6H2,(H,15,21)(H,19,20)
InChIKeyCVQYVGXXBWLCMT-UHFFFAOYSA-N
MW357.14 g/mol
LogP1.19
Rot. Bonds5

About 2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid

2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 114558604) has the molecular formula C12H10BrFN4O3 and a molecular weight of 357.14 g/mol. Its IUPAC name is 2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID114558604
Molecular FormulaC12H10BrFN4O3
Molecular Weight357.14 g/mol
Exact Mass355.99
IUPAC Name2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)c2c(F)cccc2Br)nn1
InChIInChI=1S/C12H10BrFN4O3/c13-8-2-1-3-9(14)11(8)12(21)15-4-7-5-18(17-16-7)6-10(19)20/h1-3,5H,4,6H2,(H,15,21)(H,19,20)
InChIKeyCVQYVGXXBWLCMT-UHFFFAOYSA-N
XLogP1.19
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.14
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid 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

2-[4-[(2-carbamoyl-3-fluoroanilino)methyl]triazol-1-yl]acetic acid
CID 115457868
2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457385
2-[4-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457376
2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457657
2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 115457672
2-[4-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457453
2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313813
2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 107813286
2-[4-[[(1-methylpyrrole-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313829
2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698533
2-[4-[(2,3-dihydro-1H-indene-4-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 120697970
2-[4-[[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698426

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid (CID 114558604) is 2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)c2c(F)cccc2Br)nn1.
What is the InChIKey of 2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is CVQYVGXXBWLCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN4O3/c13-8-2-1-3-9(14)11(8)12(21)15-4-7-5-18(17-16-7)6-10(19)20/h1-3,5H,4,6H2,(H,15,21)(H,19,20).
What are the key properties of 2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 357.14 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 114558604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).