[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate

C15H23N3O4S — CID 7065895

IUPAC[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C15H23N3O4S/c1-8(2)10-5-4-9(3)6-11(10)22-12(19)7-23-14-13(20)16-15(21)18-17-14/h8-11H,4-7H2,1-3H3,(H2,16,18,20,21)/t9-,10-,11-/m1/s1
InChIKeyNCVQSAHEYFICTM-GMTAPVOTSA-N
MW341.43 g/mol
LogP1.55
Rot. Bonds5

About [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate (PubChem CID 7065895) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate
PubChem CID7065895
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C15H23N3O4S/c1-8(2)10-5-4-9(3)6-11(10)22-12(19)7-23-14-13(20)16-15(21)18-17-14/h8-11H,4-7H2,1-3H3,(H2,16,18,20,21)/t9-,10-,11-/m1/s1
InChIKeyNCVQSAHEYFICTM-GMTAPVOTSA-N
XLogP1.55
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoate
CID 6551656
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 11930509
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 11930511
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 25390278
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 7392628
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate
CID 25359514
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 684889
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-chlorophenyl)sulfanylacetate
CID 45155655
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
(5-methyl-2-propan-2-ylcyclohexyl) 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 55319677

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate?
The IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate (CID 7065895) is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate.
What is the SMILES notation for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate?
The canonical SMILES for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate?
The InChIKey is NCVQSAHEYFICTM-GMTAPVOTSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-8(2)10-5-4-9(3)6-11(10)22-12(19)7-23-14-13(20)16-15(21)18-17-14/h8-11H,4-7H2,1-3H3,(H2,16,18,20,21)/t9-,10-,11-/m1/s1.
What are the key properties of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate?
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate has a molecular weight of 341.43 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate is sourced from PubChem (CID 7065895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).