3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole

C21H24BrN3OS — CID 19639054

IUPAC3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole
SMILESCCc1ccc(OC(C)c2nnc(SCc3cccc(Br)c3)n2CC)cc1
InChIInChI=1S/C21H24BrN3OS/c1-4-16-9-11-19(12-10-16)26-15(3)20-23-24-21(25(20)5-2)27-14-17-7-6-8-18(22)13-17/h6-13,15H,4-5,14H2,1-3H3
InChIKeyIJIUITLGKFUYGX-UHFFFAOYSA-N
MW446.41 g/mol
LogP6.06
Rot. Bonds8

About 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole

3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole (PubChem CID 19639054) has the molecular formula C21H24BrN3OS and a molecular weight of 446.41 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole
PubChem CID19639054
Molecular FormulaC21H24BrN3OS
Molecular Weight446.41 g/mol
Exact Mass445.08
IUPAC Name3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole
SMILESCCc1ccc(OC(C)c2nnc(SCc3cccc(Br)c3)n2CC)cc1
InChIInChI=1S/C21H24BrN3OS/c1-4-16-9-11-19(12-10-16)26-15(3)20-23-24-21(25(20)5-2)27-14-17-7-6-8-18(22)13-17/h6-13,15H,4-5,14H2,1-3H3
InChIKeyIJIUITLGKFUYGX-UHFFFAOYSA-N
XLogP6.06
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.41
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-bromophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 17306251
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazole
CID 51529194
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 19639221
3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19637933
3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 19640865
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazole
CID 19636213
3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19637263
3-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 17306230
4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 19639215
3-[1-(4-ethylphenoxy)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19638853
2-[[5-[1-(4-bromophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19637996
N-(4-bromo-2,6-dimethylphenyl)-2-[[4-ethyl-5-[(1S)-1-(4-ethylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2192020

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole (CID 19639054) is 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole is CCc1ccc(OC(C)c2nnc(SCc3cccc(Br)c3)n2CC)cc1.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole?
The InChIKey is IJIUITLGKFUYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3OS/c1-4-16-9-11-19(12-10-16)26-15(3)20-23-24-21(25(20)5-2)27-14-17-7-6-8-18(22)13-17/h6-13,15H,4-5,14H2,1-3H3.
What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole?
3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole has a molecular weight of 446.41 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 19639054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).