methyl 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)propanoate

C6H9BrN4O2 — CID 103098621

IUPACmethyl 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)propanoate
SMILESCOC(=O)CCn1nc(N)nc1Br
InChIInChI=1S/C6H9BrN4O2/c1-13-4(12)2-3-11-5(7)9-6(8)10-11/h2-3H2,1H3,(H2,8,10)
InChIKeyIRFXHRCWSAXVGK-UHFFFAOYSA-N
MW249.07 g/mol
LogP0.19
Rot. Bonds3

About methyl 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)propanoate

methyl 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)propanoate (PubChem CID 103098621) has the molecular formula C6H9BrN4O2 and a molecular weight of 249.07 g/mol. Its IUPAC name is methyl 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)propanoate
PubChem CID103098621
Molecular FormulaC6H9BrN4O2
Molecular Weight249.07 g/mol
Exact Mass247.99
IUPAC Namemethyl 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)propanoate
SMILESCOC(=O)CCn1nc(N)nc1Br
InChIInChI=1S/C6H9BrN4O2/c1-13-4(12)2-3-11-5(7)9-6(8)10-11/h2-3H2,1H3,(H2,8,10)
InChIKeyIRFXHRCWSAXVGK-UHFFFAOYSA-N
XLogP0.19
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(5-aminotetrazol-1-yl)propanoate
CID 79006130
2-(3-amino-5-bromo-1,2,4-triazol-1-yl)-N-(3-methoxypropyl)acetamide
CID 103098540
5-bromo-1-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-amine
CID 130639946
5-bromo-1-[2-(3-methylbutoxy)ethyl]-1,2,4-triazol-3-amine
CID 103098448
5-bromo-1-[2-(trifluoromethoxy)ethyl]-1,2,4-triazol-3-amine
CID 103098625
5-bromo-1-(2-methoxybutyl)-1,2,4-triazol-3-amine
CID 165479454
methyl 3-(5-methyltetrazol-1-yl)propanoate
CID 59922425
methyl 3-[1-(3-methoxy-3-oxopropyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate
CID 102282878
methyl 3-(3-amino-6-hydroxy-4-oxo-5H-pyrazolo[4,3-c]pyridin-2-yl)propanoate
CID 136660441
methyl 3-(5-bromo-3-methylimidazol-4-yl)sulfanylpropanoate
CID 155933531
methyl 3-(4,5-diphenylpyrazol-1-yl)propanoate
CID 14723696
5-bromo-1-[(3-methoxy-1,2-thiazol-5-yl)methyl]-1,2,4-triazol-3-amine
CID 165472111

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)propanoate?
The IUPAC name of methyl 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)propanoate (CID 103098621) is methyl 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)propanoate?
The canonical SMILES for methyl 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)propanoate is COC(=O)CCn1nc(N)nc1Br.
What is the InChIKey of methyl 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)propanoate?
The InChIKey is IRFXHRCWSAXVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN4O2/c1-13-4(12)2-3-11-5(7)9-6(8)10-11/h2-3H2,1H3,(H2,8,10).
What are the key properties of methyl 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)propanoate?
methyl 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)propanoate has a molecular weight of 249.07 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)propanoate is sourced from PubChem (CID 103098621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).