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

C11H12FN5O2 — CID 114419889

IUPAC1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine
SMILESCC(N)c1cn(Cc2cc(F)cc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C11H12FN5O2/c1-7(13)11-6-16(15-14-11)5-8-2-9(12)4-10(3-8)17(18)19/h2-4,6-7H,5,13H2,1H3
InChIKeyKHIWHELFAKDUIX-UHFFFAOYSA-N
MW265.25 g/mol
LogP1.39
Rot. Bonds4

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

1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine (PubChem CID 114419889) has the molecular formula C11H12FN5O2 and a molecular weight of 265.25 g/mol. Its IUPAC name is 1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine
PubChem CID114419889
Molecular FormulaC11H12FN5O2
Molecular Weight265.25 g/mol
Exact Mass265.10
IUPAC Name1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine
SMILESCC(N)c1cn(Cc2cc(F)cc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C11H12FN5O2/c1-7(13)11-6-16(15-14-11)5-8-2-9(12)4-10(3-8)17(18)19/h2-4,6-7H,5,13H2,1H3
InChIKeyKHIWHELFAKDUIX-UHFFFAOYSA-N
XLogP1.39
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 51.39
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

1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419595
1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
CID 112649227
N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 115981335
3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107461029
1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106227889
1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol
CID 112649130
1-[1-[(4-chloro-2-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419975
1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine
CID 115981597
4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
CID 115981183
4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
CID 115981184
1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde
CID 112649215
1-[1-[(4-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419662

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine (CID 114419889) is 1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine is CC(N)c1cn(Cc2cc(F)cc([N+](=O)[O-])c2)nn1.
What is the InChIKey of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine?
The InChIKey is KHIWHELFAKDUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O2/c1-7(13)11-6-16(15-14-11)5-8-2-9(12)4-10(3-8)17(18)19/h2-4,6-7H,5,13H2,1H3.
What are the key properties of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine?
1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine has a molecular weight of 265.25 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 114419889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).