3-amino-2-(5-bromo-3-methyltriazol-4-yl)propanoic acid

C6H9BrN4O2 — CID 84803687

IUPAC3-amino-2-(5-bromo-3-methyltriazol-4-yl)propanoic acid
SMILESCn1nnc(Br)c1C(CN)C(=O)O
InChIInChI=1S/C6H9BrN4O2/c1-11-4(5(7)9-10-11)3(2-8)6(12)13/h3H,2,8H2,1H3,(H,12,13)
InChIKeyQXKHMPPRKISJEO-UHFFFAOYSA-N
MW249.07 g/mol
LogP-0.30
Rot. Bonds3

About 3-amino-2-(5-bromo-3-methyltriazol-4-yl)propanoic acid

3-amino-2-(5-bromo-3-methyltriazol-4-yl)propanoic acid (PubChem CID 84803687) has the molecular formula C6H9BrN4O2 and a molecular weight of 249.07 g/mol. Its IUPAC name is 3-amino-2-(5-bromo-3-methyltriazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(5-bromo-3-methyltriazol-4-yl)propanoic acid
PubChem CID84803687
Molecular FormulaC6H9BrN4O2
Molecular Weight249.07 g/mol
Exact Mass247.99
IUPAC Name3-amino-2-(5-bromo-3-methyltriazol-4-yl)propanoic acid
SMILESCn1nnc(Br)c1C(CN)C(=O)O
InChIInChI=1S/C6H9BrN4O2/c1-11-4(5(7)9-10-11)3(2-8)6(12)13/h3H,2,8H2,1H3,(H,12,13)
InChIKeyQXKHMPPRKISJEO-UHFFFAOYSA-N
XLogP-0.30
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-amino-3-(5-bromo-3-methyltriazol-4-yl)propanamide
CID 130586346
methyl 2-(5-bromo-3-methyltriazol-4-yl)butanoate
CID 106463370
methyl 2-(5-bromo-3-methyltriazol-4-yl)hexanoate
CID 106463363
4-(5-bromo-3-methyltriazol-4-yl)pentan-2-one
CID 106463463
1-(5-bromo-3-methyltriazol-4-yl)pentan-1-amine
CID 106462704
1-(5-bromo-3-methyltriazol-4-yl)-2-ethoxyethanamine
CID 106462551
1-(5-bromo-3-methyltriazol-4-yl)-2-methylsulfanylethanol
CID 106461816
1-(5-bromo-3-methyltriazol-4-yl)decan-1-amine
CID 106465292
2-(azetidin-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)ethanamine
CID 127002795
1-(5-bromo-3-methyltriazol-4-yl)ethylhydrazine
CID 106465831
2-(5-bromo-3-methyltriazol-4-yl)acetic acid
CID 84787238
3-amino-2-(2,5-dimethylpyrazol-3-yl)propanoic acid
CID 82601652

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-bromo-3-methyltriazol-4-yl)propanoic acid?
The IUPAC name of 3-amino-2-(5-bromo-3-methyltriazol-4-yl)propanoic acid (CID 84803687) is 3-amino-2-(5-bromo-3-methyltriazol-4-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(5-bromo-3-methyltriazol-4-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(5-bromo-3-methyltriazol-4-yl)propanoic acid is Cn1nnc(Br)c1C(CN)C(=O)O.
What is the InChIKey of 3-amino-2-(5-bromo-3-methyltriazol-4-yl)propanoic acid?
The InChIKey is QXKHMPPRKISJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN4O2/c1-11-4(5(7)9-10-11)3(2-8)6(12)13/h3H,2,8H2,1H3,(H,12,13).
What are the key properties of 3-amino-2-(5-bromo-3-methyltriazol-4-yl)propanoic acid?
3-amino-2-(5-bromo-3-methyltriazol-4-yl)propanoic acid has a molecular weight of 249.07 g/mol, XLogP of -0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-bromo-3-methyltriazol-4-yl)propanoic acid is sourced from PubChem (CID 84803687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).