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

C17H16ClFN4O2S — CID 24671105

IUPAC3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
SMILESNn1c(COc2ccc(F)cc2)nnc1SCCOc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClFN4O2S/c18-12-1-5-14(6-2-12)24-9-10-26-17-22-21-16(23(17)20)11-25-15-7-3-13(19)4-8-15/h1-8H,9-11,20H2
InChIKeyVJYYSVJNJGALLL-UHFFFAOYSA-N
MW394.86 g/mol
LogP3.53
Rot. Bonds8

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

3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine (PubChem CID 24671105) has the molecular formula C17H16ClFN4O2S and a molecular weight of 394.86 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
PubChem CID24671105
Molecular FormulaC17H16ClFN4O2S
Molecular Weight394.86 g/mol
Exact Mass394.07
IUPAC Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
SMILESNn1c(COc2ccc(F)cc2)nnc1SCCOc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClFN4O2S/c18-12-1-5-14(6-2-12)24-9-10-26-17-22-21-16(23(17)20)11-25-15-7-3-13(19)4-8-15/h1-8H,9-11,20H2
InChIKeyVJYYSVJNJGALLL-UHFFFAOYSA-N
XLogP3.53
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671104
3-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 35718867
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 39536094
3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 7915668
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-4-amine
CID 4823916
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 2457808
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 31651123
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763094
3-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24596588
3-[(4-fluorophenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 35718858
3-[(2,4-dimethylphenoxy)methyl]-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 9062634
3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
CID 53366636

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine (CID 24671105) is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine is Nn1c(COc2ccc(F)cc2)nnc1SCCOc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine?
The InChIKey is VJYYSVJNJGALLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O2S/c18-12-1-5-14(6-2-12)24-9-10-26-17-22-21-16(23(17)20)11-25-15-7-3-13(19)4-8-15/h1-8H,9-11,20H2.
What are the key properties of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine?
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine has a molecular weight of 394.86 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 24671105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).