3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-4-amine

C17H16ClFN4OS — CID 2078723

IUPAC3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-4-amine
SMILESNn1c(Cc2ccccc2F)nnc1SCCOc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClFN4OS/c18-13-5-7-14(8-6-13)24-9-10-25-17-22-21-16(23(17)20)11-12-3-1-2-4-15(12)19/h1-8H,9-11,20H2
InChIKeyKTLYAPACBLLDCU-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.55
Rot. Bonds7

About 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-4-amine

3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-4-amine (PubChem CID 2078723) has the molecular formula C17H16ClFN4OS and a molecular weight of 378.86 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-4-amine
PubChem CID2078723
Molecular FormulaC17H16ClFN4OS
Molecular Weight378.86 g/mol
Exact Mass378.07
IUPAC Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-4-amine
SMILESNn1c(Cc2ccccc2F)nnc1SCCOc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClFN4OS/c18-13-5-7-14(8-6-13)24-9-10-25-17-22-21-16(23(17)20)11-12-3-1-2-4-15(12)19/h1-8H,9-11,20H2
InChIKeyKTLYAPACBLLDCU-UHFFFAOYSA-N
XLogP3.55
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.55
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

5-[[4-chloro-2-(2-fluorophenoxy)phenyl]methyl]-3-ethylsulfanyl-1H-1,2,4-triazole
CID 76317995
3-benzylsulfanyl-5-[[4-chloro-2-(2-fluorophenoxy)phenyl]methyl]-1H-1,2,4-triazole
CID 76332564
3-Butyl-5-[(4-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2901492
3-[(4-ethoxybenzyl)sulfanyl]-5-propyl-4H-1,2,4-triazol-4-amine
CID 660077
3-[(2-butoxy-5-chlorobenzyl)thio]-5-methyl-4H-1,2,4-triazole
CID 2214281
5-[[4-chloro-2-(2-fluorophenoxy)phenyl]methyl]-3-propylsulfanyl-1H-1,2,4-triazole
CID 76310802
5-[[4-chloro-2-(2-fluorophenoxy)phenyl]methyl]-3-methylsulfanyl-1H-1,2,4-triazole
CID 76321722
6-[(4-Chlorophenoxy)methyl]-3-cyclohexyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665702
3-(4-Propoxy-benzylsulfanyl)-5-propyl-[1,2,4]triazol-4-ylamine
CID 654697
3-[(5-chloro-2-ethoxyphenyl)methylsulfanyl]-5-ethyl-1H-1,2,4-triazole
CID 662856
3-[(2-butoxy-5-chlorobenzyl)thio]-5-ethyl-4H-1,2,4-triazol-4-amine
CID 2213117
3-[(2-butoxy-5-chlorobenzyl)thio]-5-methyl-4H-1,2,4-triazol-4-amine
CID 2215722

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-4-amine (CID 2078723) is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-4-amine is Nn1c(Cc2ccccc2F)nnc1SCCOc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-4-amine?
The InChIKey is KTLYAPACBLLDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4OS/c18-13-5-7-14(8-6-13)24-9-10-25-17-22-21-16(23(17)20)11-12-3-1-2-4-15(12)19/h1-8H,9-11,20H2.
What are the key properties of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-4-amine?
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-4-amine has a molecular weight of 378.86 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 2078723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).