N-[[2-(3-fluorophenyl)triazol-4-yl]methyl]propan-1-amine

C12H15FN4 — CID 78987309

IUPACN-[[2-(3-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2cccc(F)c2)n1
InChIInChI=1S/C12H15FN4/c1-2-6-14-8-11-9-15-17(16-11)12-5-3-4-10(13)7-12/h3-5,7,9,14H,2,6,8H2,1H3
InChIKeyWGOATZRCYDCSTG-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.91
Rot. Bonds5

About N-[[2-(3-fluorophenyl)triazol-4-yl]methyl]propan-1-amine

N-[[2-(3-fluorophenyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 78987309) has the molecular formula C12H15FN4 and a molecular weight of 234.28 g/mol. Its IUPAC name is N-[[2-(3-fluorophenyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID78987309
Molecular FormulaC12H15FN4
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC NameN-[[2-(3-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2cccc(F)c2)n1
InChIInChI=1S/C12H15FN4/c1-2-6-14-8-11-9-15-17(16-11)12-5-3-4-10(13)7-12/h3-5,7,9,14H,2,6,8H2,1H3
InChIKeyWGOATZRCYDCSTG-UHFFFAOYSA-N
XLogP1.91
TPSA42.74 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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[2-(3-fluorophenyl)triazol-4-yl]methyl]propan-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

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-fluorophenyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-fluorophenyl)triazol-4-yl]methyl]propan-1-amine (CID 78987309) is N-[[2-(3-fluorophenyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-fluorophenyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-fluorophenyl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(-c2cccc(F)c2)n1.
What is the InChIKey of N-[[2-(3-fluorophenyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is WGOATZRCYDCSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4/c1-2-6-14-8-11-9-15-17(16-11)12-5-3-4-10(13)7-12/h3-5,7,9,14H,2,6,8H2,1H3.
What are the key properties of N-[[2-(3-fluorophenyl)triazol-4-yl]methyl]propan-1-amine?
N-[[2-(3-fluorophenyl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 234.28 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-fluorophenyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 78987309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).