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

C17H17FN4OS — CID 78763033

IUPAC3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
SMILESNn1c(SCCCOc2ccc(F)cc2)nnc1-c1ccccc1
InChIInChI=1S/C17H17FN4OS/c18-14-7-9-15(10-8-14)23-11-4-12-24-17-21-20-16(22(17)19)13-5-2-1-3-6-13/h1-3,5-10H,4,11-12,19H2
InChIKeyUKPCMDOEFFFFHQ-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.36
Rot. Bonds7

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

3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine (PubChem CID 78763033) has the molecular formula C17H17FN4OS and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
PubChem CID78763033
Molecular FormulaC17H17FN4OS
Molecular Weight344.42 g/mol
Exact Mass344.11
IUPAC Name3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
SMILESNn1c(SCCCOc2ccc(F)cc2)nnc1-c1ccccc1
InChIInChI=1S/C17H17FN4OS/c18-14-7-9-15(10-8-14)23-11-4-12-24-17-21-20-16(22(17)19)13-5-2-1-3-6-13/h1-3,5-10H,4,11-12,19H2
InChIKeyUKPCMDOEFFFFHQ-UHFFFAOYSA-N
XLogP3.36
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763094
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 31431553
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841173
3-tert-butyl-5-[3-(4-fluorophenoxy)propylsulfanyl]-1,2,4-triazol-4-amine
CID 78762464
3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine
CID 2076560
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7240664
3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3946852
3-(2-chlorophenyl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1,2,4-triazole
CID 55309077
3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 39064677
3-[4-(difluoromethoxy)phenyl]-5-[3-(3-methylphenoxy)propylsulfanyl]-1,2,4-triazol-4-amine
CID 24675050
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 2659128
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2524673

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine (CID 78763033) is 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine is Nn1c(SCCCOc2ccc(F)cc2)nnc1-c1ccccc1.
What is the InChIKey of 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The InChIKey is UKPCMDOEFFFFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4OS/c18-14-7-9-15(10-8-14)23-11-4-12-24-17-21-20-16(22(17)19)13-5-2-1-3-6-13/h1-3,5-10H,4,11-12,19H2.
What are the key properties of 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine has a molecular weight of 344.42 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenoxy)propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 78763033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).