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

C17H15ClF2N4O2S — CID 16544682

IUPAC3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCCOc2cccc(Cl)c2)nnc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H15ClF2N4O2S/c18-12-2-1-3-14(10-12)25-8-9-27-17-23-22-15(24(17)21)11-4-6-13(7-5-11)26-16(19)20/h1-7,10,16H,8-9,21H2
InChIKeyIQCHIOYDUFIJAU-UHFFFAOYSA-N
MW412.85 g/mol
LogP4.08
Rot. Bonds8

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

3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine (PubChem CID 16544682) has the molecular formula C17H15ClF2N4O2S and a molecular weight of 412.85 g/mol. Its IUPAC name is 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
PubChem CID16544682
Molecular FormulaC17H15ClF2N4O2S
Molecular Weight412.85 g/mol
Exact Mass412.06
IUPAC Name3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCCOc2cccc(Cl)c2)nnc1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H15ClF2N4O2S/c18-12-2-1-3-14(10-12)25-8-9-27-17-23-22-15(24(17)21)11-4-6-13(7-5-11)26-16(19)20/h1-7,10,16H,8-9,21H2
InChIKeyIQCHIOYDUFIJAU-UHFFFAOYSA-N
XLogP4.08
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 54.08
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-[4-(difluoromethoxy)phenyl]-5-[3-(3-methylphenoxy)propylsulfanyl]-1,2,4-triazol-4-amine
CID 24675050
4-[2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 30064736
3-(3-chlorophenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2575898
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
CID 16544696
3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine
CID 27716402
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 16509746
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
CID 78763094
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 31651123
3-[4-(difluoromethoxy)phenyl]-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 18275369
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 16541114
3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 16541076
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 2659128

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine (CID 16544682) is 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine is Nn1c(SCCOc2cccc(Cl)c2)nnc1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine?
The InChIKey is IQCHIOYDUFIJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N4O2S/c18-12-2-1-3-14(10-12)25-8-9-27-17-23-22-15(24(17)21)11-4-6-13(7-5-11)26-16(19)20/h1-7,10,16H,8-9,21H2.
What are the key properties of 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine?
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine has a molecular weight of 412.85 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 16544682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).