3-[1-[2-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethyl]triazol-4-yl]propanoic acid

C14H11Br4N5O2 — CID 126842893

IUPAC3-[1-[2-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(CCn2cnc3c(Br)c(Br)c(Br)c(Br)c32)nn1
InChIInChI=1S/C14H11Br4N5O2/c15-9-10(16)12(18)14-13(11(9)17)19-6-22(14)3-4-23-5-7(20-21-23)1-2-8(24)25/h5-6H,1-4H2,(H,24,25)
InChIKeyQEPHOVPYOGXZIV-UHFFFAOYSA-N
MW600.89 g/mol
LogP4.40
Rot. Bonds6

About 3-[1-[2-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethyl]triazol-4-yl]propanoic acid

3-[1-[2-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethyl]triazol-4-yl]propanoic acid (PubChem CID 126842893) has the molecular formula C14H11Br4N5O2 and a molecular weight of 600.89 g/mol. Its IUPAC name is 3-[1-[2-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethyl]triazol-4-yl]propanoic acid
PubChem CID126842893
Molecular FormulaC14H11Br4N5O2
Molecular Weight600.89 g/mol
Exact Mass596.76
IUPAC Name3-[1-[2-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(CCn2cnc3c(Br)c(Br)c(Br)c(Br)c32)nn1
InChIInChI=1S/C14H11Br4N5O2/c15-9-10(16)12(18)14-13(11(9)17)19-6-22(14)3-4-23-5-7(20-21-23)1-2-8(24)25/h5-6H,1-4H2,(H,24,25)
InChIKeyQEPHOVPYOGXZIV-UHFFFAOYSA-N
XLogP4.40
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.89
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
3-[1-[2-(2-oxo-1-pyridinyl)ethyl]triazol-4-yl]propanoic acid
CID 107460616
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid
CID 107460771
3-[1-(2-cyclopropylethyl)triazol-4-yl]propanoic acid
CID 107460777
3-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]propanoic acid
CID 107460948
3-[1-(3-methylsulfonylpropyl)triazol-4-yl]propanoic acid
CID 107460770
3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid
CID 107461014
3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid
CID 107460735
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
3-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107461013
3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460904

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethyl]triazol-4-yl]propanoic acid (CID 126842893) is 3-[1-[2-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethyl]triazol-4-yl]propanoic acid is O=C(O)CCc1cn(CCn2cnc3c(Br)c(Br)c(Br)c(Br)c32)nn1.
What is the InChIKey of 3-[1-[2-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethyl]triazol-4-yl]propanoic acid?
The InChIKey is QEPHOVPYOGXZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br4N5O2/c15-9-10(16)12(18)14-13(11(9)17)19-6-22(14)3-4-23-5-7(20-21-23)1-2-8(24)25/h5-6H,1-4H2,(H,24,25).
What are the key properties of 3-[1-[2-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethyl]triazol-4-yl]propanoic acid?
3-[1-[2-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethyl]triazol-4-yl]propanoic acid has a molecular weight of 600.89 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 126842893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).