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

C12H14FN5O2 — CID 106227084

IUPAC1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(-c2ccc([N+](=O)[O-])cc2F)nn1
InChIInChI=1S/C12H14FN5O2/c1-2-3-10(14)11-7-17(16-15-11)12-5-4-8(18(19)20)6-9(12)13/h4-7,10H,2-3,14H2,1H3
InChIKeySXWVMGVKBMIOIH-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.11
Rot. Bonds5

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

1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine (PubChem CID 106227084) has the molecular formula C12H14FN5O2 and a molecular weight of 279.28 g/mol. Its IUPAC name is 1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine
PubChem CID106227084
Molecular FormulaC12H14FN5O2
Molecular Weight279.28 g/mol
Exact Mass279.11
IUPAC Name1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine
SMILESCCCC(N)c1cn(-c2ccc([N+](=O)[O-])cc2F)nn1
InChIInChI=1S/C12H14FN5O2/c1-2-3-10(14)11-7-17(16-15-11)12-5-4-8(18(19)20)6-9(12)13/h4-7,10H,2-3,14H2,1H3
InChIKeySXWVMGVKBMIOIH-UHFFFAOYSA-N
XLogP2.11
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.11
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'}

Analyze 1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(2-chloro-5-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227104
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-(2,3,4-trifluorophenyl)triazol-4-yl]butan-1-amine
CID 106226734
1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine
CID 106227069
1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226952
1-(2-fluoro-4-nitrophenyl)triazole-4-carbaldehyde
CID 66215024
1-[1-(2-bromo-4-chlorophenyl)triazol-4-yl]butan-1-amine
CID 106227232
1-[1-(2,5-dimethylphenyl)triazol-4-yl]butan-1-amine
CID 106226787
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226959
1-[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106227272
N-[[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66207121

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine?
The IUPAC name of 1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine (CID 106227084) is 1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine.
What is the SMILES notation for 1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine?
The canonical SMILES for 1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine is CCCC(N)c1cn(-c2ccc([N+](=O)[O-])cc2F)nn1.
What is the InChIKey of 1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine?
The InChIKey is SXWVMGVKBMIOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O2/c1-2-3-10(14)11-7-17(16-15-11)12-5-4-8(18(19)20)6-9(12)13/h4-7,10H,2-3,14H2,1H3.
What are the key properties of 1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine?
1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine has a molecular weight of 279.28 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoro-4-nitrophenyl)triazol-4-yl]butan-1-amine is sourced from PubChem (CID 106227084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).