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

C22H31N3O2S — CID 98298671

IUPAC[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1cccc(-n2c(C)nnc2SCC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c1
InChIInChI=1S/C22H31N3O2S/c1-14(2)19-10-9-16(4)12-20(19)27-21(26)13-28-22-24-23-17(5)25(22)18-8-6-7-15(3)11-18/h6-8,11,14,16,19-20H,9-10,12-13H2,1-5H3/t16-,19-,20+/m0/s1
InChIKeyBGEULRNCUYQDJF-FFZOFVMBSA-N
MW401.58 g/mol
LogP4.98
Rot. Bonds6

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

[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 98298671) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID98298671
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1cccc(-n2c(C)nnc2SCC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c1
InChIInChI=1S/C22H31N3O2S/c1-14(2)19-10-9-16(4)12-20(19)27-21(26)13-28-22-24-23-17(5)25(22)18-8-6-7-15(3)11-18/h6-8,11,14,16,19-20H,9-10,12-13H2,1-5H3/t16-,19-,20+/m0/s1
InChIKeyBGEULRNCUYQDJF-FFZOFVMBSA-N
XLogP4.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 11899218
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 7374375
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 25423153
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 7374374
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 25347179
[(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,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 684889
[(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
[(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
[(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
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-[(2R)-butan-2-yl]-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 98928287

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [(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) is [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is Cc1cccc(-n2c(C)nnc2SCC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c1.
What is the InChIKey of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is BGEULRNCUYQDJF-FFZOFVMBSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-14(2)19-10-9-16(4)12-20(19)27-21(26)13-28-22-24-23-17(5)25(22)18-8-6-7-15(3)11-18/h6-8,11,14,16,19-20H,9-10,12-13H2,1-5H3/t16-,19-,20+/m0/s1.
What are the key properties of [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 401.58 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 98298671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).