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

C11H12FN5O2 — CID 106227272

IUPAC1-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(-c2ccc([N+](=O)[O-])c(F)c2)nn1
InChIInChI=1S/C11H12FN5O2/c1-2-9(13)10-6-16(15-14-10)7-3-4-11(17(18)19)8(12)5-7/h3-6,9H,2,13H2,1H3
InChIKeyOABOPYFLIJQURZ-UHFFFAOYSA-N
MW265.25 g/mol
LogP1.72
Rot. Bonds4

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

1-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine (PubChem CID 106227272) has the molecular formula C11H12FN5O2 and a molecular weight of 265.25 g/mol. Its IUPAC name is 1-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine
PubChem CID106227272
Molecular FormulaC11H12FN5O2
Molecular Weight265.25 g/mol
Exact Mass265.10
IUPAC Name1-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine
SMILESCCC(N)c1cn(-c2ccc([N+](=O)[O-])c(F)c2)nn1
InChIInChI=1S/C11H12FN5O2/c1-2-9(13)10-6-16(15-14-10)7-3-4-11(17(18)19)8(12)5-7/h3-6,9H,2,13H2,1H3
InChIKeyOABOPYFLIJQURZ-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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Related Compounds

1-[1-(2,3-difluoro-6-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106227425
1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226952
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226959
[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine
CID 82844757
2-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]ethanol
CID 82843995
1-(4-bromo-3-nitrophenyl)-4-(1-bromopropyl)triazole
CID 113482833
1-[1-(6-bromonaphthalen-2-yl)triazol-4-yl]propan-1-amine
CID 106227230
1-[1-(3-methylphenyl)triazol-4-yl]propan-1-amine
CID 106226775
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106226958
1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227245
1-[1-(3-chloro-4-methylphenyl)triazol-4-yl]propan-1-amine
CID 106226670
1-[1-(4-ethylphenyl)triazol-4-yl]propan-1-amine
CID 114160847

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine?
The IUPAC name of 1-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine (CID 106227272) is 1-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine is CCC(N)c1cn(-c2ccc([N+](=O)[O-])c(F)c2)nn1.
What is the InChIKey of 1-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine?
The InChIKey is OABOPYFLIJQURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O2/c1-2-9(13)10-6-16(15-14-10)7-3-4-11(17(18)19)8(12)5-7/h3-6,9H,2,13H2,1H3.
What are the key properties of 1-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine?
1-[1-(3-fluoro-4-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-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine is sourced from PubChem (CID 106227272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).