N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine

C12H14FN5O2 — CID 115981335

IUPACN-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(Cc2cc(F)cc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C12H14FN5O2/c1-2-14-6-11-8-17(16-15-11)7-9-3-10(13)5-12(4-9)18(19)20/h3-5,8,14H,2,6-7H2,1H3
InChIKeyTYYRUGMREIJCFP-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.48
Rot. Bonds6

About N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine

N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine (PubChem CID 115981335) has the molecular formula C12H14FN5O2 and a molecular weight of 279.27 g/mol. Its IUPAC name is N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine
PubChem CID115981335
Molecular FormulaC12H14FN5O2
Molecular Weight279.27 g/mol
Exact Mass279.11
IUPAC NameN-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(Cc2cc(F)cc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C12H14FN5O2/c1-2-14-6-11-8-17(16-15-11)7-9-3-10(13)5-12(4-9)18(19)20/h3-5,8,14H,2,6-7H2,1H3
InChIKeyTYYRUGMREIJCFP-UHFFFAOYSA-N
XLogP1.48
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.48
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

3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107461029
1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419889
2-methyl-N-[[1-[(3-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66192281
N-[[1-[(3-methoxyphenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 66193895
N-[[1-[(5-fluoro-2-methylphenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 105374772
1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde
CID 112649215
N-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107335706
1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid
CID 112647609
1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine
CID 115981597
N-[[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66206699
4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
CID 115981183
1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol
CID 112649130

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine (CID 115981335) is N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine is CCNCc1cn(Cc2cc(F)cc([N+](=O)[O-])c2)nn1.
What is the InChIKey of N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine?
The InChIKey is TYYRUGMREIJCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O2/c1-2-14-6-11-8-17(16-15-11)7-9-3-10(13)5-12(4-9)18(19)20/h3-5,8,14H,2,6-7H2,1H3.
What are the key properties of N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine?
N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine has a molecular weight of 279.27 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 115981335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).