2-[4-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]triazol-1-yl]acetic acid

C16H19BrN4O3 — CID 120698116

IUPAC2-[4-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]triazol-1-yl]acetic acid
SMILESCCC(Cc1cccc(Br)c1)C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C16H19BrN4O3/c1-2-12(6-11-4-3-5-13(17)7-11)16(24)18-8-14-9-21(20-19-14)10-15(22)23/h3-5,7,9,12H,2,6,8,10H2,1H3,(H,18,24)(H,22,23)
InChIKeyGBVOPMRYQHVMGV-UHFFFAOYSA-N
MW395.26 g/mol
LogP2.01
Rot. Bonds8

About 2-[4-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]triazol-1-yl]acetic acid

2-[4-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698116) has the molecular formula C16H19BrN4O3 and a molecular weight of 395.26 g/mol. Its IUPAC name is 2-[4-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]triazol-1-yl]acetic acid
PubChem CID120698116
Molecular FormulaC16H19BrN4O3
Molecular Weight395.26 g/mol
Exact Mass394.06
IUPAC Name2-[4-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]triazol-1-yl]acetic acid
SMILESCCC(Cc1cccc(Br)c1)C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C16H19BrN4O3/c1-2-12(6-11-4-3-5-13(17)7-11)16(24)18-8-14-9-21(20-19-14)10-15(22)23/h3-5,7,9,12H,2,6,8,10H2,1H3,(H,18,24)(H,22,23)
InChIKeyGBVOPMRYQHVMGV-UHFFFAOYSA-N
XLogP2.01
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[2-[(3-bromophenyl)methyl]butanoylamino]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-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245274
2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457385
2-[4-[[2-(aminomethyl)pentanoylamino]methyl]triazol-1-yl]acetic acid
CID 115458155
2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698658
2-[4-[[4-(3-bromophenoxy)butanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698942
2-[(3-bromophenyl)methyl]-N-[3-(methylamino)propyl]butanamide;hydrochloride
CID 119433677
2-[4-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698762
2-[(3-bromophenyl)methyl]-N-[2-(methylamino)propyl]butanamide;hydrochloride
CID 120829194
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-hydroxypyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457376
2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698386

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]triazol-1-yl]acetic acid (CID 120698116) is 2-[4-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]triazol-1-yl]acetic acid is CCC(Cc1cccc(Br)c1)C(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]triazol-1-yl]acetic acid?
The InChIKey is GBVOPMRYQHVMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O3/c1-2-12(6-11-4-3-5-13(17)7-11)16(24)18-8-14-9-21(20-19-14)10-15(22)23/h3-5,7,9,12H,2,6,8,10H2,1H3,(H,18,24)(H,22,23).
What are the key properties of 2-[4-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]triazol-1-yl]acetic acid?
2-[4-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]triazol-1-yl]acetic acid has a molecular weight of 395.26 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).