2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone

C20H27BrN4O2S — CID 3170277

IUPAC2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)N1C(C)CCCC1C
InChIInChI=1S/C20H27BrN4O2S/c1-4-24-18(12-27-17-10-8-16(21)9-11-17)22-23-20(24)28-13-19(26)25-14(2)6-5-7-15(25)3/h8-11,14-15H,4-7,12-13H2,1-3H3
InChIKeyUBYIIIUCRYDTBW-UHFFFAOYSA-N
MW467.43 g/mol
LogP4.52
Rot. Bonds7

About 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone

2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone (PubChem CID 3170277) has the molecular formula C20H27BrN4O2S and a molecular weight of 467.43 g/mol. Its IUPAC name is 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
PubChem CID3170277
Molecular FormulaC20H27BrN4O2S
Molecular Weight467.43 g/mol
Exact Mass466.10
IUPAC Name2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)N1C(C)CCCC1C
InChIInChI=1S/C20H27BrN4O2S/c1-4-24-18(12-27-17-10-8-16(21)9-11-17)22-23-20(24)28-13-19(26)25-14(2)6-5-7-15(25)3/h8-11,14-15H,4-7,12-13H2,1-3H3
InChIKeyUBYIIIUCRYDTBW-UHFFFAOYSA-N
XLogP4.52
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone (CID 3170277) is 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone is CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)N1C(C)CCCC1C.
What is the InChIKey of 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The InChIKey is UBYIIIUCRYDTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN4O2S/c1-4-24-18(12-27-17-10-8-16(21)9-11-17)22-23-20(24)28-13-19(26)25-14(2)6-5-7-15(25)3/h8-11,14-15H,4-7,12-13H2,1-3H3.
What are the key properties of 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone has a molecular weight of 467.43 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3170277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).