2-amino-3-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]propanoic acid

C10H11N5O5 — CID 116735104

IUPAC2-amino-3-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(Cc2ccc([N+](=O)[O-])o2)nn1)C(=O)O
InChIInChI=1S/C10H11N5O5/c11-8(10(16)17)3-6-4-14(13-12-6)5-7-1-2-9(20-7)15(18)19/h1-2,4,8H,3,5,11H2,(H,16,17)
InChIKeyLVUIIKOFUJCJLG-UHFFFAOYSA-N
MW281.23 g/mol
LogP-0.22
Rot. Bonds6

About 2-amino-3-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]propanoic acid

2-amino-3-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]propanoic acid (PubChem CID 116735104) has the molecular formula C10H11N5O5 and a molecular weight of 281.23 g/mol. Its IUPAC name is 2-amino-3-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]propanoic acid
PubChem CID116735104
Molecular FormulaC10H11N5O5
Molecular Weight281.23 g/mol
Exact Mass281.08
IUPAC Name2-amino-3-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(Cc2ccc([N+](=O)[O-])o2)nn1)C(=O)O
InChIInChI=1S/C10H11N5O5/c11-8(10(16)17)3-6-4-14(13-12-6)5-7-1-2-9(20-7)15(18)19/h1-2,4,8H,3,5,11H2,(H,16,17)
InChIKeyLVUIIKOFUJCJLG-UHFFFAOYSA-N
XLogP-0.22
TPSA150.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanamine
CID 116641950
4-(2-bromoethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole
CID 62394779
2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626
2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 116735055
2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107052617
2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid
CID 116735139
2-amino-3-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]propanoic acid
CID 116734983
2-amino-3-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]propanoic acid
CID 116735088
(2S)-2-amino-3-[1-(2-(18F)fluoroethyl)triazol-4-yl]propanoic acid;hydrochloride
CID 46944244
2-amino-3-(1-pentyltriazol-4-yl)propanoic acid
CID 91449127
2-amino-3-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid
CID 116734992
2-amino-3-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]propanoic acid
CID 116734975

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]propanoic acid (CID 116735104) is 2-amino-3-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]propanoic acid is NC(Cc1cn(Cc2ccc([N+](=O)[O-])o2)nn1)C(=O)O.
What is the InChIKey of 2-amino-3-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is LVUIIKOFUJCJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O5/c11-8(10(16)17)3-6-4-14(13-12-6)5-7-1-2-9(20-7)15(18)19/h1-2,4,8H,3,5,11H2,(H,16,17).
What are the key properties of 2-amino-3-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 281.23 g/mol, XLogP of -0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 116735104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).