2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid

C12H12BrN5O3 — CID 107813286

IUPAC2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESNc1cc(C(=O)NCc2cn(CC(=O)O)nn2)ccc1Br
InChIInChI=1S/C12H12BrN5O3/c13-9-2-1-7(3-10(9)14)12(21)15-4-8-5-18(17-16-8)6-11(19)20/h1-3,5H,4,6,14H2,(H,15,21)(H,19,20)
InChIKeyOLWWUFSXDDEYFH-UHFFFAOYSA-N
MW354.16 g/mol
LogP0.64
Rot. Bonds5

About 2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid

2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 107813286) has the molecular formula C12H12BrN5O3 and a molecular weight of 354.16 g/mol. Its IUPAC name is 2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID107813286
Molecular FormulaC12H12BrN5O3
Molecular Weight354.16 g/mol
Exact Mass353.01
IUPAC Name2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESNc1cc(C(=O)NCc2cn(CC(=O)O)nn2)ccc1Br
InChIInChI=1S/C12H12BrN5O3/c13-9-2-1-7(3-10(9)14)12(21)15-4-8-5-18(17-16-8)6-11(19)20/h1-3,5H,4,6,14H2,(H,15,21)(H,19,20)
InChIKeyOLWWUFSXDDEYFH-UHFFFAOYSA-N
XLogP0.64
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458112
2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375
2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 120698505
2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 104850882
2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457385
2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457657
2-[4-[[(4-cyclobutylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698978
2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698386
2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313813
2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 114558604
3-amino-4-bromo-N-(pyridazin-3-ylmethyl)benzamide
CID 106894619
2-[4-[[(5-aminopyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458096

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid (CID 107813286) is 2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid is Nc1cc(C(=O)NCc2cn(CC(=O)O)nn2)ccc1Br.
What is the InChIKey of 2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is OLWWUFSXDDEYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O3/c13-9-2-1-7(3-10(9)14)12(21)15-4-8-5-18(17-16-8)6-11(19)20/h1-3,5H,4,6,14H2,(H,15,21)(H,19,20).
What are the key properties of 2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 354.16 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 107813286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).