2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)-methylamino]acetic acid

C6H9BrN4O2 — CID 130655214

IUPAC2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)-methylamino]acetic acid
SMILESCN(CC(=O)O)c1nc(Br)nn1C
InChIInChI=1S/C6H9BrN4O2/c1-10(3-4(12)13)6-8-5(7)9-11(6)2/h3H2,1-2H3,(H,12,13)
InChIKeyJSXKOZBCDZRCSE-UHFFFAOYSA-N
MW249.07 g/mol
LogP0.10
Rot. Bonds3

About 2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)-methylamino]acetic acid

2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)-methylamino]acetic acid (PubChem CID 130655214) has the molecular formula C6H9BrN4O2 and a molecular weight of 249.07 g/mol. Its IUPAC name is 2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)-methylamino]acetic acid
PubChem CID130655214
Molecular FormulaC6H9BrN4O2
Molecular Weight249.07 g/mol
Exact Mass247.99
IUPAC Name2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)-methylamino]acetic acid
SMILESCN(CC(=O)O)c1nc(Br)nn1C
InChIInChI=1S/C6H9BrN4O2/c1-10(3-4(12)13)6-8-5(7)9-11(6)2/h3H2,1-2H3,(H,12,13)
InChIKeyJSXKOZBCDZRCSE-UHFFFAOYSA-N
XLogP0.10
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)-methylamino]acetic acid (CID 130655214) is 2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)-methylamino]acetic acid is CN(CC(=O)O)c1nc(Br)nn1C.
What is the InChIKey of 2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)-methylamino]acetic acid?
The InChIKey is JSXKOZBCDZRCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN4O2/c1-10(3-4(12)13)6-8-5(7)9-11(6)2/h3H2,1-2H3,(H,12,13).
What are the key properties of 2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)-methylamino]acetic acid?
2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)-methylamino]acetic acid has a molecular weight of 249.07 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methyl-1,2,4-triazol-3-yl)-methylamino]acetic acid is sourced from PubChem (CID 130655214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).