3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine

C16H15FN4OS — CID 78763094

IUPAC3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
SMILESNn1c(SCCOc2ccc(F)cc2)nnc1-c1ccccc1
InChIInChI=1S/C16H15FN4OS/c17-13-6-8-14(9-7-13)22-10-11-23-16-20-19-15(21(16)18)12-4-2-1-3-5-12/h1-9H,10-11,18H2
InChIKeyCESXKOWVBKMOBR-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.97
Rot. Bonds6

About 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine

3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine (PubChem CID 78763094) has the molecular formula C16H15FN4OS and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
PubChem CID78763094
Molecular FormulaC16H15FN4OS
Molecular Weight330.39 g/mol
Exact Mass330.10
IUPAC Name3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
SMILESNn1c(SCCOc2ccc(F)cc2)nnc1-c1ccccc1
InChIInChI=1S/C16H15FN4OS/c17-13-6-8-14(9-7-13)22-10-11-23-16-20-19-15(21(16)18)12-4-2-1-3-5-12/h1-9H,10-11,18H2
InChIKeyCESXKOWVBKMOBR-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-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-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

Related Compounds

3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763033
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841173
3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3946852
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2524673
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 2659128
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 2457808
3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 7915668
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
3-(3-chlorophenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2575898
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine
CID 7955042
4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 30064736
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671105

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine (CID 78763094) is 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine is Nn1c(SCCOc2ccc(F)cc2)nnc1-c1ccccc1.
What is the InChIKey of 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The InChIKey is CESXKOWVBKMOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4OS/c17-13-6-8-14(9-7-13)22-10-11-23-16-20-19-15(21(16)18)12-4-2-1-3-5-12/h1-9H,10-11,18H2.
What are the key properties of 3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-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-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 78763094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).