3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C11H10BrF3N4OS — CID 78761364

IUPAC3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCCOc2cccc(Br)c2)nnc1C(F)(F)F
InChIInChI=1S/C11H10BrF3N4OS/c12-7-2-1-3-8(6-7)20-4-5-21-10-18-17-9(19(10)16)11(13,14)15/h1-3,6H,4-5,16H2
InChIKeyAEGSBRUTKWXUOO-UHFFFAOYSA-N
MW383.19 g/mol
LogP2.94
Rot. Bonds5

About 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 78761364) has the molecular formula C11H10BrF3N4OS and a molecular weight of 383.19 g/mol. Its IUPAC name is 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID78761364
Molecular FormulaC11H10BrF3N4OS
Molecular Weight383.19 g/mol
Exact Mass381.97
IUPAC Name3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCCOc2cccc(Br)c2)nnc1C(F)(F)F
InChIInChI=1S/C11H10BrF3N4OS/c12-7-2-1-3-8(6-7)20-4-5-21-10-18-17-9(19(10)16)11(13,14)15/h1-3,6H,4-5,16H2
InChIKeyAEGSBRUTKWXUOO-UHFFFAOYSA-N
XLogP2.94
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 52.94
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-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
CID 60516481
3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 2457808
3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-4-amine
CID 24670947
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 78761356
3-[2-(3-bromophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 60626196
2-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)pyridine
CID 60639178
3-[2-(3-bromophenoxy)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 16518603
4-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoic acid
CID 28916365
5-[2-(3-bromophenoxy)ethylsulfanyl]-1-methyl-1,2,4-triazole
CID 104588095
2-[2-(3-bromophenoxy)ethylsulfanyl]pyrimidine
CID 2086774
3-[2-(3-bromophenoxy)ethylsulfanyl]-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazol-4-amine
CID 2119060
5-[2-(3-bromophenoxy)ethylsulfanyl]-1-(4-methoxyphenyl)tetrazole
CID 2659155

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 78761364) is 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is Nn1c(SCCOc2cccc(Br)c2)nnc1C(F)(F)F.
What is the InChIKey of 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is AEGSBRUTKWXUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N4OS/c12-7-2-1-3-8(6-7)20-4-5-21-10-18-17-9(19(10)16)11(13,14)15/h1-3,6H,4-5,16H2.
What are the key properties of 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 383.19 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenoxy)ethylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 78761364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).