2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone

C16H19BrN4O2S — CID 2161495

IUPAC2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CSc2n[nH]c(-c3ccc(Br)cc3)n2)C[C@@H](C)O1
InChIInChI=1S/C16H19BrN4O2S/c1-10-7-21(8-11(2)23-10)14(22)9-24-16-18-15(19-20-16)12-3-5-13(17)6-4-12/h3-6,10-11H,7-9H2,1-2H3,(H,18,19,20)/t10-,11-/m1/s1
InChIKeyDSUGWXSHEITCCH-GHMZBOCLSA-N
MW411.33 g/mol
LogP2.96
Rot. Bonds4

About 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone

2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone (PubChem CID 2161495) has the molecular formula C16H19BrN4O2S and a molecular weight of 411.33 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
PubChem CID2161495
Molecular FormulaC16H19BrN4O2S
Molecular Weight411.33 g/mol
Exact Mass410.04
IUPAC Name2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CSc2n[nH]c(-c3ccc(Br)cc3)n2)C[C@@H](C)O1
InChIInChI=1S/C16H19BrN4O2S/c1-10-7-21(8-11(2)23-10)14(22)9-24-16-18-15(19-20-16)12-3-5-13(17)6-4-12/h3-6,10-11H,7-9H2,1-2H3,(H,18,19,20)/t10-,11-/m1/s1
InChIKeyDSUGWXSHEITCCH-GHMZBOCLSA-N
XLogP2.96
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2668209
1-(3,5-dimethylpiperidin-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4786143
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7896789
ethyl 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2489563
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4826240
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 6409181
(3S)-1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 8582066
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
CID 8729972
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8848575
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 11907695
ethyl 1-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 7818661
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 5022727

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
The IUPAC name of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone (CID 2161495) is 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone is C[C@@H]1CN(C(=O)CSc2n[nH]c(-c3ccc(Br)cc3)n2)C[C@@H](C)O1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
The InChIKey is DSUGWXSHEITCCH-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H19BrN4O2S/c1-10-7-21(8-11(2)23-10)14(22)9-24-16-18-15(19-20-16)12-3-5-13(17)6-4-12/h3-6,10-11H,7-9H2,1-2H3,(H,18,19,20)/t10-,11-/m1/s1.
What are the key properties of 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone has a molecular weight of 411.33 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone is sourced from PubChem (CID 2161495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).