2-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid

C11H10BrN3O2 — CID 56688220

IUPAC2-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
SMILESCC(C(=O)O)c1nc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C11H10BrN3O2/c1-6(11(16)17)9-13-10(15-14-9)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,16,17)(H,13,14,15)
InChIKeyLYZODJYPNREMPI-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.42
Rot. Bonds3

About 2-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid

2-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid (PubChem CID 56688220) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
PubChem CID56688220
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name2-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
SMILESCC(C(=O)O)c1nc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C11H10BrN3O2/c1-6(11(16)17)9-13-10(15-14-9)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,16,17)(H,13,14,15)
InChIKeyLYZODJYPNREMPI-UHFFFAOYSA-N
XLogP2.42
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 84698395
2-methyl-3-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid
CID 103501128
(2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
CID 119315527
3-(6-bromonaphthalen-2-yl)-5-propan-2-yl-1H-1,2,4-triazole
CID 115354133
(2,4,6-trimethylcyclohexyl) 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propanoate
CID 20719440
(2S)-2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 100515716
N-[(1R)-1-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide
CID 51493984
1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 62952057
1-[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 82568956
N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(methylamino)butanamide;hydrochloride
CID 119769685
5-(dichloromethyl)-3-phenyl-1H-1,2,4-triazole
CID 135081190
3-(4-bromophenyl)-5-(4-chlorophenyl)-1H-1,2,4-triazole
CID 141477531

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The IUPAC name of 2-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid (CID 56688220) is 2-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The canonical SMILES for 2-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid is CC(C(=O)O)c1nc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 2-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The InChIKey is LYZODJYPNREMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-6(11(16)17)9-13-10(15-14-9)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid?
2-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid has a molecular weight of 296.12 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]propanoic acid is sourced from PubChem (CID 56688220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).