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

C12H11BrN4O4 — CID 115457385

IUPAC2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)c2ccc(Br)cc2O)nn1
InChIInChI=1S/C12H11BrN4O4/c13-7-1-2-9(10(18)3-7)12(21)14-4-8-5-17(16-15-8)6-11(19)20/h1-3,5,18H,4,6H2,(H,14,21)(H,19,20)
InChIKeyGVVVNXGLNGHMNI-UHFFFAOYSA-N
MW355.15 g/mol
LogP0.76
Rot. Bonds5

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

2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 115457385) has the molecular formula C12H11BrN4O4 and a molecular weight of 355.15 g/mol. Its IUPAC name is 2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID115457385
Molecular FormulaC12H11BrN4O4
Molecular Weight355.15 g/mol
Exact Mass354.00
IUPAC Name2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)c2ccc(Br)cc2O)nn1
InChIInChI=1S/C12H11BrN4O4/c13-7-1-2-9(10(18)3-7)12(21)14-4-8-5-17(16-15-8)6-11(19)20/h1-3,5,18H,4,6H2,(H,14,21)(H,19,20)
InChIKeyGVVVNXGLNGHMNI-UHFFFAOYSA-N
XLogP0.76
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457453
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-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 104850882
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
2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 107813286
2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698820
2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375
2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698533
2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120697871
2-[4-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698173

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid (CID 115457385) is 2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)c2ccc(Br)cc2O)nn1.
What is the InChIKey of 2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is GVVVNXGLNGHMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O4/c13-7-1-2-9(10(18)3-7)12(21)14-4-8-5-17(16-15-8)6-11(19)20/h1-3,5,18H,4,6H2,(H,14,21)(H,19,20).
What are the key properties of 2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 355.15 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).