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

C21H24BrN3OS — CID 17306306

IUPAC3-[(4-bromophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Br)cc2)nnc1C(C)Oc1cccc(C)c1C
InChIInChI=1S/C21H24BrN3OS/c1-5-25-20(16(4)26-19-8-6-7-14(2)15(19)3)23-24-21(25)27-13-17-9-11-18(22)12-10-17/h6-12,16H,5,13H2,1-4H3
InChIKeyDFSCAVOYFYCBBC-UHFFFAOYSA-N
MW446.41 g/mol
LogP6.11
Rot. Bonds7

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

3-[(4-bromophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole (PubChem CID 17306306) has the molecular formula C21H24BrN3OS and a molecular weight of 446.41 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
PubChem CID17306306
Molecular FormulaC21H24BrN3OS
Molecular Weight446.41 g/mol
Exact Mass445.08
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Br)cc2)nnc1C(C)Oc1cccc(C)c1C
InChIInChI=1S/C21H24BrN3OS/c1-5-25-20(16(4)26-19-8-6-7-14(2)15(19)3)23-24-21(25)27-13-17-9-11-18(22)12-10-17/h6-12,16H,5,13H2,1-4H3
InChIKeyDFSCAVOYFYCBBC-UHFFFAOYSA-N
XLogP6.11
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.41
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 19637599
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazole
CID 51529194
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazole
CID 19636213
3-[1-(4-bromophenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19637933
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazole
CID 19635875
3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-ethylphenoxy)ethyl]-1,2,4-triazole
CID 19639054
3-[(3-bromophenyl)methylsulfanyl]-5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 19640865
3-[(3-bromophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 17306251
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 19643698
3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 17306339
3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19641500
2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 19637653

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole (CID 17306306) is 3-[(4-bromophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole is CCn1c(SCc2ccc(Br)cc2)nnc1C(C)Oc1cccc(C)c1C.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole?
The InChIKey is DFSCAVOYFYCBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3OS/c1-5-25-20(16(4)26-19-8-6-7-14(2)15(19)3)23-24-21(25)27-13-17-9-11-18(22)12-10-17/h6-12,16H,5,13H2,1-4H3.
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole?
3-[(4-bromophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole has a molecular weight of 446.41 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 17306306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).