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

C23H33N3O3S — CID 11918445

IUPAC[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C23H33N3O3S/c1-6-26-22(17-8-10-18(28-5)11-9-17)24-25-23(26)30-14-21(27)29-20-13-16(4)7-12-19(20)15(2)3/h8-11,15-16,19-20H,6-7,12-14H2,1-5H3/t16-,19+,20+/m0/s1
InChIKeyBZROZYOHXPLZIQ-PWIZWCRZSA-N
MW431.60 g/mol
LogP5.07
Rot. Bonds8

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

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 11918445) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID11918445
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(SCC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C23H33N3O3S/c1-6-26-22(17-8-10-18(28-5)11-9-17)24-25-23(26)30-14-21(27)29-20-13-16(4)7-12-19(20)15(2)3/h8-11,15-16,19-20H,6-7,12-14H2,1-5H3/t16-,19+,20+/m0/s1
InChIKeyBZROZYOHXPLZIQ-PWIZWCRZSA-N
XLogP5.07
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(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
(5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 60601711
[(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-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7416630
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 11907929
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7813220
[(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,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-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 11918456
[(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
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methoxypyridin-1-ium-1-yl)acetate
CID 58592321

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [(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) is [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(SCC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)nnc1-c1ccc(OC)cc1.
What is the InChIKey of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is BZROZYOHXPLZIQ-PWIZWCRZSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-6-26-22(17-8-10-18(28-5)11-9-17)24-25-23(26)30-14-21(27)29-20-13-16(4)7-12-19(20)15(2)3/h8-11,15-16,19-20H,6-7,12-14H2,1-5H3/t16-,19+,20+/m0/s1.
What are the key properties of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 431.60 g/mol, XLogP of 5.07, 8 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-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 11918445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).