2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid

C13H13BrN4O3 — CID 104850882

IUPAC2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESCc1cc(Br)cc(C(=O)NCc2cn(CC(=O)O)nn2)c1
InChIInChI=1S/C13H13BrN4O3/c1-8-2-9(4-10(14)3-8)13(21)15-5-11-6-18(17-16-11)7-12(19)20/h2-4,6H,5,7H2,1H3,(H,15,21)(H,19,20)
InChIKeyCNNBVOKHTNUXGJ-UHFFFAOYSA-N
MW353.18 g/mol
LogP1.36
Rot. Bonds5

About 2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid

2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 104850882) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID104850882
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESCc1cc(Br)cc(C(=O)NCc2cn(CC(=O)O)nn2)c1
InChIInChI=1S/C13H13BrN4O3/c1-8-2-9(4-10(14)3-8)13(21)15-5-11-6-18(17-16-11)7-12(19)20/h2-4,6H,5,7H2,1H3,(H,15,21)(H,19,20)
InChIKeyCNNBVOKHTNUXGJ-UHFFFAOYSA-N
XLogP1.36
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698597
2-[4-[[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120699004
2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 107813286
2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457385
2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375
N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-methylbenzamide
CID 171651915
2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457657
2-[4-[[(5-methylpyrazine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457604
2-[4-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313813
2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458112
3-bromo-5-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 113460821
2-[4-[[(5-methyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457393

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid (CID 104850882) is 2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid is Cc1cc(Br)cc(C(=O)NCc2cn(CC(=O)O)nn2)c1.
What is the InChIKey of 2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is CNNBVOKHTNUXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-8-2-9(4-10(14)3-8)13(21)15-5-11-6-18(17-16-11)7-12(19)20/h2-4,6H,5,7H2,1H3,(H,15,21)(H,19,20).
What are the key properties of 2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 353.18 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 104850882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).