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

C20H27ClN4O2S — CID 2363213

IUPAC[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N
InChIInChI=1S/C20H27ClN4O2S/c1-12(2)16-9-4-13(3)10-17(16)27-18(26)11-28-20-24-23-19(25(20)22)14-5-7-15(21)8-6-14/h5-8,12-13,16-17H,4,9-11,22H2,1-3H3/t13-,16+,17+/m0/s1
InChIKeyJJWQJPJPVPXROK-IAOVAPTHSA-N
MW422.98 g/mol
LogP4.41
Rot. Bonds6

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

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2363213) has the molecular formula C20H27ClN4O2S and a molecular weight of 422.98 g/mol. Its IUPAC name is [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2363213
Molecular FormulaC20H27ClN4O2S
Molecular Weight422.98 g/mol
Exact Mass422.15
IUPAC Name[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N
InChIInChI=1S/C20H27ClN4O2S/c1-12(2)16-9-4-13(3)10-17(16)27-18(26)11-28-20-24-23-19(25(20)22)14-5-7-15(21)8-6-14/h5-8,12-13,16-17H,4,9-11,22H2,1-3H3/t13-,16+,17+/m0/s1
InChIKeyJJWQJPJPVPXROK-IAOVAPTHSA-N
XLogP4.41
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7799625
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate
CID 45155655
[(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-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 16597313
[(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-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 25423153
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 7374374
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 7374375
[(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
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7170363

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [(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) is [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-amino-5-(4-chlorophenyl)-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-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N.
What is the InChIKey of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is JJWQJPJPVPXROK-IAOVAPTHSA-N. The full InChI is InChI=1S/C20H27ClN4O2S/c1-12(2)16-9-4-13(3)10-17(16)27-18(26)11-28-20-24-23-19(25(20)22)14-5-7-15(21)8-6-14/h5-8,12-13,16-17H,4,9-11,22H2,1-3H3/t13-,16+,17+/m0/s1.
What are the key properties of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 422.98 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 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-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2363213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).