ethyl (2S)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoate

C17H22BrN3O3S — CID 1163274

IUPACethyl (2S)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@H](CC)Sc1nnc(COc2ccc(Br)cc2)n1CC
InChIInChI=1S/C17H22BrN3O3S/c1-4-14(16(22)23-6-3)25-17-20-19-15(21(17)5-2)11-24-13-9-7-12(18)8-10-13/h7-10,14H,4-6,11H2,1-3H3/t14-/m0/s1
InChIKeyWMTUCGFDQWHBEC-AWEZNQCLSA-N
MW428.35 g/mol
LogP4.07
Rot. Bonds9

About ethyl (2S)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoate

ethyl (2S)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoate (PubChem CID 1163274) has the molecular formula C17H22BrN3O3S and a molecular weight of 428.35 g/mol. Its IUPAC name is ethyl (2S)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
PubChem CID1163274
Molecular FormulaC17H22BrN3O3S
Molecular Weight428.35 g/mol
Exact Mass427.06
IUPAC Nameethyl (2S)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@H](CC)Sc1nnc(COc2ccc(Br)cc2)n1CC
InChIInChI=1S/C17H22BrN3O3S/c1-4-14(16(22)23-6-3)25-17-20-19-15(21(17)5-2)11-24-13-9-7-12(18)8-10-13/h7-10,14H,4-6,11H2,1-3H3/t14-/m0/s1
InChIKeyWMTUCGFDQWHBEC-AWEZNQCLSA-N
XLogP4.07
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 6971992
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 3168002
2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4063571
ethyl 2-[[5-[(4-bromophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17262856
ethyl 2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
CID 1157614
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazole
CID 19632150
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 864388
2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 2984243
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864897
2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6468413
2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1176639
dimethyl 5-[[2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 21166704

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The IUPAC name of ethyl (2S)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoate (CID 1163274) is ethyl (2S)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl (2S)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl (2S)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoate is CCOC(=O)[C@H](CC)Sc1nnc(COc2ccc(Br)cc2)n1CC.
What is the InChIKey of ethyl (2S)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The InChIKey is WMTUCGFDQWHBEC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22BrN3O3S/c1-4-14(16(22)23-6-3)25-17-20-19-15(21(17)5-2)11-24-13-9-7-12(18)8-10-13/h7-10,14H,4-6,11H2,1-3H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
ethyl (2S)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoate has a molecular weight of 428.35 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]butanoate is sourced from PubChem (CID 1163274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).