3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-4-amine

C16H15FN4OS — CID 2076563

IUPAC3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCCOc2ccccc2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C16H15FN4OS/c17-13-8-6-12(7-9-13)15-19-20-16(21(15)18)23-11-10-22-14-4-2-1-3-5-14/h1-9H,10-11,18H2
InChIKeyWYYCZCGMEZCGJO-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.97
Rot. Bonds6

About 3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-4-amine

3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-4-amine (PubChem CID 2076563) has the molecular formula C16H15FN4OS and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-4-amine
PubChem CID2076563
Molecular FormulaC16H15FN4OS
Molecular Weight330.39 g/mol
Exact Mass330.10
IUPAC Name3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCCOc2ccccc2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C16H15FN4OS/c17-13-8-6-12(7-9-13)15-19-20-16(21(15)18)23-11-10-22-14-4-2-1-3-5-14/h1-9H,10-11,18H2
InChIKeyWYYCZCGMEZCGJO-UHFFFAOYSA-N
XLogP2.97
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-4-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 3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-4-amine (CID 2076563) is 3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-4-amine is Nn1c(SCCOc2ccccc2)nnc1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-4-amine?
The InChIKey is WYYCZCGMEZCGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4OS/c17-13-8-6-12(7-9-13)15-19-20-16(21(15)18)23-11-10-22-14-4-2-1-3-5-14/h1-9H,10-11,18H2.
What are the key properties of 3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-4-amine?
3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-4-amine has a molecular weight of 330.39 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 2076563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).