[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate

C19H28N4O2S — CID 11888986

IUPAC[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
SMILESCc1cc(C)n2nc(SCC(=O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)nc2n1
InChIInChI=1S/C19H28N4O2S/c1-11(2)15-7-6-12(3)8-16(15)25-17(24)10-26-19-21-18-20-13(4)9-14(5)23(18)22-19/h9,11-12,15-16H,6-8,10H2,1-5H3/t12-,15+,16+/m0/s1
InChIKeyAPFGEEUAJCMESF-APHBMKBZSA-N
MW376.53 g/mol
LogP3.84
Rot. Bonds5

About [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 11888986) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
PubChem CID11888986
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate
SMILESCc1cc(C)n2nc(SCC(=O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)nc2n1
InChIInChI=1S/C19H28N4O2S/c1-11(2)15-7-6-12(3)8-16(15)25-17(24)10-26-19-21-18-20-13(4)9-14(5)23(18)22-19/h9,11-12,15-16H,6-8,10H2,1-5H3/t12-,15+,16+/m0/s1
InChIKeyAPFGEEUAJCMESF-APHBMKBZSA-N
XLogP3.84
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate (CID 11888986) is [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate is Cc1cc(C)n2nc(SCC(=O)O[C@@H]3C[C@@H](C)CC[C@@H]3C(C)C)nc2n1.
What is the InChIKey of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is APFGEEUAJCMESF-APHBMKBZSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-11(2)15-7-6-12(3)8-16(15)25-17(24)10-26-19-21-18-20-13(4)9-14(5)23(18)22-19/h9,11-12,15-16H,6-8,10H2,1-5H3/t12-,15+,16+/m0/s1.
What are the key properties of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate?
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 376.53 g/mol, XLogP of 3.84, 5 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-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 11888986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).