1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine

C11H12FN5O2 — CID 106226952

IUPAC1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(-c2ccc(F)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H12FN5O2/c1-2-8(13)9-6-16(15-14-9)10-4-3-7(12)5-11(10)17(18)19/h3-6,8H,2,13H2,1H3
InChIKeyNPLNDBITPQQTKF-UHFFFAOYSA-N
MW265.25 g/mol
LogP1.72
Rot. Bonds4

About 1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine

1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine (PubChem CID 106226952) has the molecular formula C11H12FN5O2 and a molecular weight of 265.25 g/mol. Its IUPAC name is 1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine
PubChem CID106226952
Molecular FormulaC11H12FN5O2
Molecular Weight265.25 g/mol
Exact Mass265.10
IUPAC Name1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(-c2ccc(F)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C11H12FN5O2/c1-2-8(13)9-6-16(15-14-9)10-4-3-7(12)5-11(10)17(18)19/h3-6,8H,2,13H2,1H3
InChIKeyNPLNDBITPQQTKF-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine?
The IUPAC name of 1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine (CID 106226952) is 1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine is CCC(N)c1cn(-c2ccc(F)cc2[N+](=O)[O-])nn1.
What is the InChIKey of 1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine?
The InChIKey is NPLNDBITPQQTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O2/c1-2-8(13)9-6-16(15-14-9)10-4-3-7(12)5-11(10)17(18)19/h3-6,8H,2,13H2,1H3.
What are the key properties of 1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine?
1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine has a molecular weight of 265.25 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106226952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).