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

C14H19FN4S — CID 66192560

IUPACN-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCSc2ccc(F)cc2)nn1
InChIInChI=1S/C14H19FN4S/c1-2-7-16-10-13-11-19(18-17-13)8-9-20-14-5-3-12(15)4-6-14/h3-6,11,16H,2,7-10H2,1H3
InChIKeyWGZZWNQQYYGCLO-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.71
Rot. Bonds8

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

N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 66192560) has the molecular formula C14H19FN4S and a molecular weight of 294.40 g/mol. Its IUPAC name is N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID66192560
Molecular FormulaC14H19FN4S
Molecular Weight294.40 g/mol
Exact Mass294.13
IUPAC NameN-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCSc2ccc(F)cc2)nn1
InChIInChI=1S/C14H19FN4S/c1-2-7-16-10-13-11-19(18-17-13)8-9-20-14-5-3-12(15)4-6-14/h3-6,11,16H,2,7-10H2,1H3
InChIKeyWGZZWNQQYYGCLO-UHFFFAOYSA-N
XLogP2.71
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[1-[2-(4-fluorophenyl)sulfanylethyl]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-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine (CID 66192560) is N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(CCSc2ccc(F)cc2)nn1.
What is the InChIKey of N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is WGZZWNQQYYGCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4S/c1-2-7-16-10-13-11-19(18-17-13)8-9-20-14-5-3-12(15)4-6-14/h3-6,11,16H,2,7-10H2,1H3.
What are the key properties of N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 294.40 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66192560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).