3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole

C13H15BrClN3O2S — CID 78807171

IUPAC3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1SCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C13H15BrClN3O2S/c1-19-5-4-18-9-16-17-13(18)21-7-6-20-12-3-2-10(15)8-11(12)14/h2-3,8-9H,4-7H2,1H3
InChIKeyDUWJXYJHWYRQPT-UHFFFAOYSA-N
MW392.71 g/mol
LogP3.51
Rot. Bonds8

About 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole

3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 78807171) has the molecular formula C13H15BrClN3O2S and a molecular weight of 392.71 g/mol. Its IUPAC name is 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID78807171
Molecular FormulaC13H15BrClN3O2S
Molecular Weight392.71 g/mol
Exact Mass390.98
IUPAC Name3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1SCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C13H15BrClN3O2S/c1-19-5-4-18-9-16-17-13(18)21-7-6-20-12-3-2-10(15)8-11(12)14/h2-3,8-9H,4-7H2,1H3
InChIKeyDUWJXYJHWYRQPT-UHFFFAOYSA-N
XLogP3.51
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.71
LogP ≤ 53.51
H-Bond Donors ≤ 50
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-(2,4-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 78759379
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 78759792
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
CID 87018075
3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 33294613
2-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1,3,4-thiadiazole
CID 47114005
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 47003904
3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
CID 47095235
4-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 18141151
3-(5-chloro-2-fluorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 113301025
N-[(2-chlorophenyl)methyl]-3-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 134040164
3-[1-(3,4-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 60558219
3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole
CID 78759618

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole (CID 78807171) is 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1cnnc1SCCOc1ccc(Cl)cc1Br.
What is the InChIKey of 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is DUWJXYJHWYRQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O2S/c1-19-5-4-18-9-16-17-13(18)21-7-6-20-12-3-2-10(15)8-11(12)14/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 392.71 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 78807171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).