[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C22H31N3O3S — CID 7897484

IUPAC[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1ccc(-c2nnc(SCC(=O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)n2C)cc1
InChIInChI=1S/C22H31N3O3S/c1-14(2)18-11-6-15(3)12-19(18)28-20(26)13-29-22-24-23-21(25(22)4)16-7-9-17(27-5)10-8-16/h7-10,14-15,18-19H,6,11-13H2,1-5H3/t15-,18+,19+/m0/s1
InChIKeyFSRKCMDOLPUIBU-KFKAGJAMSA-N
MW417.58 g/mol
LogP4.59
Rot. Bonds7

About [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7897484) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7897484
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1ccc(-c2nnc(SCC(=O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)n2C)cc1
InChIInChI=1S/C22H31N3O3S/c1-14(2)18-11-6-15(3)12-19(18)28-20(26)13-29-22-24-23-21(25(22)4)16-7-9-17(27-5)10-8-16/h7-10,14-15,18-19H,6,11-13H2,1-5H3/t15-,18+,19+/m0/s1
InChIKeyFSRKCMDOLPUIBU-KFKAGJAMSA-N
XLogP4.59
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 11918445
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7416630
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 11926041
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 11926039
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2363213
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 2685290
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate
CID 58592321
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 684889
tert-butyl 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7870136
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1138475
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7555816
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 98298671

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7897484) is [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COc1ccc(-c2nnc(SCC(=O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)n2C)cc1.
What is the InChIKey of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is FSRKCMDOLPUIBU-KFKAGJAMSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-14(2)18-11-6-15(3)12-19(18)28-20(26)13-29-22-24-23-21(25(22)4)16-7-9-17(27-5)10-8-16/h7-10,14-15,18-19H,6,11-13H2,1-5H3/t15-,18+,19+/m0/s1.
What are the key properties of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 417.58 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 7897484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).