N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine

C11H12FN5O2 — CID 66207104

IUPACN-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(-c2ccc(F)c([N+](=O)[O-])c2)nn1
InChIInChI=1S/C11H12FN5O2/c1-2-13-6-8-7-16(15-14-8)9-3-4-10(12)11(5-9)17(18)19/h3-5,7,13H,2,6H2,1H3
InChIKeyZCCQQBXXTIQKLS-UHFFFAOYSA-N
MW265.25 g/mol
LogP1.42
Rot. Bonds5

About N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine

N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine (PubChem CID 66207104) has the molecular formula C11H12FN5O2 and a molecular weight of 265.25 g/mol. Its IUPAC name is N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine
PubChem CID66207104
Molecular FormulaC11H12FN5O2
Molecular Weight265.25 g/mol
Exact Mass265.10
IUPAC NameN-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(-c2ccc(F)c([N+](=O)[O-])c2)nn1
InChIInChI=1S/C11H12FN5O2/c1-2-13-6-8-7-16(15-14-8)9-3-4-10(12)11(5-9)17(18)19/h3-5,7,13H,2,6H2,1H3
InChIKeyZCCQQBXXTIQKLS-UHFFFAOYSA-N
XLogP1.42
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66206699
N-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine
CID 66205066
N-[[1-(4,5-dimethyl-2-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66205701
2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol
CID 82843995
[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine
CID 82844757
[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol
CID 62399938
N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204456
N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 82866145
N-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 66204480
N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]ethanamine
CID 66207281
2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641573
2-methyl-N-[[1-(3-methyl-4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66204679

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine (CID 66207104) is N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine is CCNCc1cn(-c2ccc(F)c([N+](=O)[O-])c2)nn1.
What is the InChIKey of N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine?
The InChIKey is ZCCQQBXXTIQKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O2/c1-2-13-6-8-7-16(15-14-8)9-3-4-10(12)11(5-9)17(18)19/h3-5,7,13H,2,6H2,1H3.
What are the key properties of N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine?
N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine has a molecular weight of 265.25 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66207104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).