[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine

C9H8FN5O2 — CID 82844757

IUPAC[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine
SMILESNCc1cn(-c2ccc([N+](=O)[O-])c(F)c2)nn1
InChIInChI=1S/C9H8FN5O2/c10-8-3-7(1-2-9(8)15(16)17)14-5-6(4-11)12-13-14/h1-3,5H,4,11H2
InChIKeyCSKCVGMQRBMFHI-UHFFFAOYSA-N
MW237.19 g/mol
LogP0.77
Rot. Bonds3

About [1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine

[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine (PubChem CID 82844757) has the molecular formula C9H8FN5O2 and a molecular weight of 237.19 g/mol. Its IUPAC name is [1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine
PubChem CID82844757
Molecular FormulaC9H8FN5O2
Molecular Weight237.19 g/mol
Exact Mass237.07
IUPAC Name[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine
SMILESNCc1cn(-c2ccc([N+](=O)[O-])c(F)c2)nn1
InChIInChI=1S/C9H8FN5O2/c10-8-3-7(1-2-9(8)15(16)17)14-5-6(4-11)12-13-14/h1-3,5H,4,11H2
InChIKeyCSKCVGMQRBMFHI-UHFFFAOYSA-N
XLogP0.77
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 50.77
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

2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol
CID 82843995
2-[1-(4-bromo-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641621
1-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106227272
2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641573
N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66207104
4-(bromomethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401161
4-(bromomethyl)-1-(4-methyl-3-nitrophenyl)triazole
CID 62402098
1-(3-fluoro-4-nitrophenyl)pyrazol-3-amine
CID 102943043
2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine
CID 116641612
[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
CID 62055823
1-(3-fluoro-4-nitrophenyl)-4-methylpyrazol-3-amine
CID 102943044
[1-(4-methyl-3-nitrophenyl)triazol-4-yl]methanol
CID 62399938

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine?
The IUPAC name of [1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine (CID 82844757) is [1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine is NCc1cn(-c2ccc([N+](=O)[O-])c(F)c2)nn1.
What is the InChIKey of [1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine?
The InChIKey is CSKCVGMQRBMFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN5O2/c10-8-3-7(1-2-9(8)15(16)17)14-5-6(4-11)12-13-14/h1-3,5H,4,11H2.
What are the key properties of [1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine?
[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine has a molecular weight of 237.19 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 82844757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).