2-(5-bromo-1,2,4-triazol-1-yl)butanoic acid

C6H8BrN3O2 — CID 86208002

IUPAC2-(5-bromo-1,2,4-triazol-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1ncnc1Br
InChIInChI=1S/C6H8BrN3O2/c1-2-4(5(11)12)10-6(7)8-3-9-10/h3-4H,2H2,1H3,(H,11,12)
InChIKeySHOSBEVTSSGVLN-UHFFFAOYSA-N
MW234.05 g/mol
LogP1.08
Rot. Bonds3

About 2-(5-bromo-1,2,4-triazol-1-yl)butanoic acid

2-(5-bromo-1,2,4-triazol-1-yl)butanoic acid (PubChem CID 86208002) has the molecular formula C6H8BrN3O2 and a molecular weight of 234.05 g/mol. Its IUPAC name is 2-(5-bromo-1,2,4-triazol-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(5-bromo-1,2,4-triazol-1-yl)butanoic acid
PubChem CID86208002
Molecular FormulaC6H8BrN3O2
Molecular Weight234.05 g/mol
Exact Mass232.98
IUPAC Name2-(5-bromo-1,2,4-triazol-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1ncnc1Br
InChIInChI=1S/C6H8BrN3O2/c1-2-4(5(11)12)10-6(7)8-3-9-10/h3-4H,2H2,1H3,(H,11,12)
InChIKeySHOSBEVTSSGVLN-UHFFFAOYSA-N
XLogP1.08
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.05
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride
CID 16192989
2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 2766760
3-[1,2,4]Triazol-1-yl-butyric acid
CID 3159018
3-methyl-2-(1H-1,2,4-triazol-1-yl)butanoic acid
CID 18071754
1-(1H-1,2,4-triazol-1-yl)cyclopropane-1-carboxylic acid
CID 89692933
(3-bromo-1H-1,2,4-triazol-1-yl)acetic acid
CID 86208004
2-(1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride
CID 45075154
3-methyl-2-(4H-1,2,4-triazol-4-yl)butanoic acid
CID 62268225
3,3-dimethyl-2-(4H-1,2,4-triazol-4-yl)butanoic acid
CID 63645502
2-(3-bromo-1H-1,2,4-triazol-1-yl)butanoic acid
CID 86208001
2-(3-bromo-1H-1,2,4-triazol-1-yl)acetic acid hydrochloride
CID 165733469
2-(1H-1,2,4-Triazol-1-yl)propanoic acid
CID 16785201

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1,2,4-triazol-1-yl)butanoic acid?
The IUPAC name of 2-(5-bromo-1,2,4-triazol-1-yl)butanoic acid (CID 86208002) is 2-(5-bromo-1,2,4-triazol-1-yl)butanoic acid.
What is the SMILES notation for 2-(5-bromo-1,2,4-triazol-1-yl)butanoic acid?
The canonical SMILES for 2-(5-bromo-1,2,4-triazol-1-yl)butanoic acid is CCC(C(=O)O)n1ncnc1Br.
What is the InChIKey of 2-(5-bromo-1,2,4-triazol-1-yl)butanoic acid?
The InChIKey is SHOSBEVTSSGVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O2/c1-2-4(5(11)12)10-6(7)8-3-9-10/h3-4H,2H2,1H3,(H,11,12).
What are the key properties of 2-(5-bromo-1,2,4-triazol-1-yl)butanoic acid?
2-(5-bromo-1,2,4-triazol-1-yl)butanoic acid has a molecular weight of 234.05 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1,2,4-triazol-1-yl)butanoic acid is sourced from PubChem (CID 86208002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).