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

C19H25BrN4O2S — CID 3170268

IUPAC2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCCC(C)N1C(=O)CSc1nnc(COc2ccc(Br)cc2)n1C
InChIInChI=1S/C19H25BrN4O2S/c1-13-5-4-6-14(2)24(13)18(25)12-27-19-22-21-17(23(19)3)11-26-16-9-7-15(20)8-10-16/h7-10,13-14H,4-6,11-12H2,1-3H3
InChIKeyOBFMGMUFWIONEY-UHFFFAOYSA-N
MW453.41 g/mol
LogP4.04
Rot. Bonds6

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

2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone (PubChem CID 3170268) has the molecular formula C19H25BrN4O2S and a molecular weight of 453.41 g/mol. Its IUPAC name is 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
PubChem CID3170268
Molecular FormulaC19H25BrN4O2S
Molecular Weight453.41 g/mol
Exact Mass452.09
IUPAC Name2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCCC(C)N1C(=O)CSc1nnc(COc2ccc(Br)cc2)n1C
InChIInChI=1S/C19H25BrN4O2S/c1-13-5-4-6-14(2)24(13)18(25)12-27-19-22-21-17(23(19)3)11-26-16-9-7-15(20)8-10-16/h7-10,13-14H,4-6,11-12H2,1-3H3
InChIKeyOBFMGMUFWIONEY-UHFFFAOYSA-N
XLogP4.04
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1163724
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1163718
2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1176639
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3170260
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1138475
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1172592
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1163679
2-(4-bromophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2351345
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112785226
2-[[5-[(4-bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4063571
N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
CID 26368813
2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 21166585

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone (CID 3170268) is 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-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-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone is CC1CCCC(C)N1C(=O)CSc1nnc(COc2ccc(Br)cc2)n1C.
What is the InChIKey of 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The InChIKey is OBFMGMUFWIONEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O2S/c1-13-5-4-6-14(2)24(13)18(25)12-27-19-22-21-17(23(19)3)11-26-16-9-7-15(20)8-10-16/h7-10,13-14H,4-6,11-12H2,1-3H3.
What are the key properties of 2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
2-[[5-[(4-bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone has a molecular weight of 453.41 g/mol, XLogP of 4.04, 6 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-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3170268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).