3-(3-bromo-1,2,4-triazol-1-yl)propanoic acid

C5H6BrN3O2 — CID 84685271

IUPAC3-(3-bromo-1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)CCn1cnc(Br)n1
InChIInChI=1S/C5H6BrN3O2/c6-5-7-3-9(8-5)2-1-4(10)11/h3H,1-2H2,(H,10,11)
InChIKeyTXEJOIFLPSSUNA-UHFFFAOYSA-N
MW220.03 g/mol
LogP0.52
Rot. Bonds3

About 3-(3-bromo-1,2,4-triazol-1-yl)propanoic acid

3-(3-bromo-1,2,4-triazol-1-yl)propanoic acid (PubChem CID 84685271) has the molecular formula C5H6BrN3O2 and a molecular weight of 220.03 g/mol. Its IUPAC name is 3-(3-bromo-1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-1,2,4-triazol-1-yl)propanoic acid
PubChem CID84685271
Molecular FormulaC5H6BrN3O2
Molecular Weight220.03 g/mol
Exact Mass218.96
IUPAC Name3-(3-bromo-1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)CCn1cnc(Br)n1
InChIInChI=1S/C5H6BrN3O2/c6-5-7-3-9(8-5)2-1-4(10)11/h3H,1-2H2,(H,10,11)
InChIKeyTXEJOIFLPSSUNA-UHFFFAOYSA-N
XLogP0.52
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.03
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 565945
3-(1H-1,2,3,4-tetrazol-1-yl)propanoic acid
CID 1273034
Triazole pyruvic acid
CID 138394751
methyl 3-(1H-1,2,4-triazol-1-yl)propanoate
CID 13568505
3-[1,2,4]Triazol-1-yl-butyric acid
CID 3159018
(3-bromo-1H-1,2,4-triazol-1-yl)acetic acid
CID 86208004
3-(3-amino-1H-1,2,4-triazol-1-yl)propanoic acid
CID 19620639
3-(3-amino-1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride
CID 90484264
3-(4H-1,2,4-triazol-4-yl)propanoic acid
CID 12888410
2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 3162906
4,4,4-Trifluoro-3-(1,2,4-triazol-1-yl)butanoic acid
CID 63073893
3,3,3-Trifluoro-2-(1,2,4-triazol-1-ylmethyl)propanoic acid
CID 80997390

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 3-(3-bromo-1,2,4-triazol-1-yl)propanoic acid (CID 84685271) is 3-(3-bromo-1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(3-bromo-1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 3-(3-bromo-1,2,4-triazol-1-yl)propanoic acid is O=C(O)CCn1cnc(Br)n1.
What is the InChIKey of 3-(3-bromo-1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is TXEJOIFLPSSUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrN3O2/c6-5-7-3-9(8-5)2-1-4(10)11/h3H,1-2H2,(H,10,11).
What are the key properties of 3-(3-bromo-1,2,4-triazol-1-yl)propanoic acid?
3-(3-bromo-1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 220.03 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 84685271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).