2-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanamine

C9H11N5O3 — CID 116641950

IUPAC2-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanamine
SMILESNCCc1cn(Cc2ccc([N+](=O)[O-])o2)nn1
InChIInChI=1S/C9H11N5O3/c10-4-3-7-5-13(12-11-7)6-8-1-2-9(17-8)14(15)16/h1-2,5H,3-4,6,10H2
InChIKeyJQLCXSYXIRTZTE-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.33
Rot. Bonds5

About 2-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanamine

2-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanamine (PubChem CID 116641950) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is 2-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanamine
PubChem CID116641950
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC Name2-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanamine
SMILESNCCc1cn(Cc2ccc([N+](=O)[O-])o2)nn1
InChIInChI=1S/C9H11N5O3/c10-4-3-7-5-13(12-11-7)6-8-1-2-9(17-8)14(15)16/h1-2,5H,3-4,6,10H2
InChIKeyJQLCXSYXIRTZTE-UHFFFAOYSA-N
XLogP0.33
TPSA113.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-(2-bromoethyl)-1-[(5-nitrofuran-2-yl)methyl]triazole
CID 62394779
2-amino-3-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]propanoic acid
CID 116735104
(5-nitrofuran-2-yl)methanamine
CID 13211642
4-[1-[(5-methylfuran-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 104539378
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080
2-[1-(1,2,4-oxadiazol-3-ylmethyl)triazol-4-yl]ethanamine
CID 116642062
3-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]propan-1-amine
CID 106221490
2-[1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]triazol-4-yl]ethanamine
CID 116641871
2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine
CID 45490104
3-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106221611
N-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine
CID 57398823
2-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]triazol-4-yl]ethanamine
CID 116641837

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanamine?
The IUPAC name of 2-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanamine (CID 116641950) is 2-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanamine is NCCc1cn(Cc2ccc([N+](=O)[O-])o2)nn1.
What is the InChIKey of 2-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanamine?
The InChIKey is JQLCXSYXIRTZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3/c10-4-3-7-5-13(12-11-7)6-8-1-2-9(17-8)14(15)16/h1-2,5H,3-4,6,10H2.
What are the key properties of 2-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanamine?
2-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanamine has a molecular weight of 237.22 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-nitrofuran-2-yl)methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 116641950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).