4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine

C12H15FN4 — CID 117340419

IUPAC4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine
SMILESNCCCCc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C12H15FN4/c13-11-7-10(3-1-2-6-14)4-5-12(11)17-9-15-8-16-17/h4-5,7-9H,1-3,6,14H2
InChIKeyOEOXZUSSNSDNGW-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.69
Rot. Bonds5

About 4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine

4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine (PubChem CID 117340419) has the molecular formula C12H15FN4 and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine
PubChem CID117340419
Molecular FormulaC12H15FN4
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC Name4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine
SMILESNCCCCc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C12H15FN4/c13-11-7-10(3-1-2-6-14)4-5-12(11)17-9-15-8-16-17/h4-5,7-9H,1-3,6,14H2
InChIKeyOEOXZUSSNSDNGW-UHFFFAOYSA-N
XLogP1.69
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]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-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol
CID 117315539
N-[(2-fluorophenyl)methyl]-1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 47019358
(3aR,6aS)-5-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
CID 139021076
3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline
CID 60933338
3-fluoro-N-octyl-4-(1,2,4-triazol-1-yl)aniline
CID 63451897
1-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]cyclopropyl]ethanamine
CID 117367826
1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride
CID 47019356
1-[4-(chloromethyl)-2,6-difluorophenyl]-1,2,4-triazole
CID 63077069
(2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95274972
N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-oxabicyclo[2.2.1]heptan-4-amine
CID 166274985
(3R)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-methylpiperidin-3-amine
CID 95582573
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one
CID 91447170

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine?
The IUPAC name of 4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine (CID 117340419) is 4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine.
What is the SMILES notation for 4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine?
The canonical SMILES for 4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine is NCCCCc1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of 4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine?
The InChIKey is OEOXZUSSNSDNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4/c13-11-7-10(3-1-2-6-14)4-5-12(11)17-9-15-8-16-17/h4-5,7-9H,1-3,6,14H2.
What are the key properties of 4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine?
4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine has a molecular weight of 234.28 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine is sourced from PubChem (CID 117340419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).