N-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine

C12H14FN5O3 — CID 66207121

IUPACN-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(-c2ccc([N+](=O)[O-])cc2F)nn1
InChIInChI=1S/C12H14FN5O3/c1-21-5-4-14-7-9-8-17(16-15-9)12-3-2-10(18(19)20)6-11(12)13/h2-3,6,8,14H,4-5,7H2,1H3
InChIKeyFIKZLQSGEJORDJ-UHFFFAOYSA-N
MW295.27 g/mol
LogP1.05
Rot. Bonds7

About N-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 66207121) has the molecular formula C12H14FN5O3 and a molecular weight of 295.27 g/mol. Its IUPAC name is N-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID66207121
Molecular FormulaC12H14FN5O3
Molecular Weight295.27 g/mol
Exact Mass295.11
IUPAC NameN-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(-c2ccc([N+](=O)[O-])cc2F)nn1
InChIInChI=1S/C12H14FN5O3/c1-21-5-4-14-7-9-8-17(16-15-9)12-3-2-10(18(19)20)6-11(12)13/h2-3,6,8,14H,4-5,7H2,1H3
InChIKeyFIKZLQSGEJORDJ-UHFFFAOYSA-N
XLogP1.05
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205883
N-[[1-(4-chloro-2-fluorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66207079
N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66206706
N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205470
N-[[1-(2-chloro-6-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 116813919
N-[[1-(3-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 82866145
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 81271915
1-(2-fluoro-4-nitrophenyl)triazole-4-carbaldehyde
CID 66215024
N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205678
N-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine
CID 66205884
N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66204860
N-[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66205277

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine (CID 66207121) is N-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn(-c2ccc([N+](=O)[O-])cc2F)nn1.
What is the InChIKey of N-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is FIKZLQSGEJORDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O3/c1-21-5-4-14-7-9-8-17(16-15-9)12-3-2-10(18(19)20)6-11(12)13/h2-3,6,8,14H,4-5,7H2,1H3.
What are the key properties of N-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 295.27 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66207121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).