2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid

C10H9BrN4O3S — CID 115457657

IUPAC2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)c2ccc(Br)s2)nn1
InChIInChI=1S/C10H9BrN4O3S/c11-8-2-1-7(19-8)10(18)12-3-6-4-15(14-13-6)5-9(16)17/h1-2,4H,3,5H2,(H,12,18)(H,16,17)
InChIKeyZRGHVBNHAKAEGG-UHFFFAOYSA-N
MW345.18 g/mol
LogP1.12
Rot. Bonds5

About 2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid

2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 115457657) has the molecular formula C10H9BrN4O3S and a molecular weight of 345.18 g/mol. Its IUPAC name is 2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID115457657
Molecular FormulaC10H9BrN4O3S
Molecular Weight345.18 g/mol
Exact Mass343.96
IUPAC Name2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)c2ccc(Br)s2)nn1
InChIInChI=1S/C10H9BrN4O3S/c11-8-2-1-7(19-8)10(18)12-3-6-4-15(14-13-6)5-9(16)17/h1-2,4H,3,5H2,(H,12,18)(H,16,17)
InChIKeyZRGHVBNHAKAEGG-UHFFFAOYSA-N
XLogP1.12
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[(5-bromothiophene-2-carbonyl)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-[[(5-bromofuran-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313813
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-[[(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-ethyl-5-propylthiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698479
2-[4-[(1H-pyrrole-2-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 115457672
2-[4-[[(1-methylpyrrole-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313829
2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375
2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 104850882
2-[4-[[(5-aminopyridine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458096
2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 120698505

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid (CID 115457657) is 2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)c2ccc(Br)s2)nn1.
What is the InChIKey of 2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is ZRGHVBNHAKAEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O3S/c11-8-2-1-7(19-8)10(18)12-3-6-4-15(14-13-6)5-9(16)17/h1-2,4H,3,5H2,(H,12,18)(H,16,17).
What are the key properties of 2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 345.18 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-bromothiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).