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

C17H29N3O3S — CID 11930511

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCCn1c(SCC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)n[nH]c1=O
InChIInChI=1S/C17H29N3O3S/c1-5-8-20-16(22)18-19-17(20)24-10-15(21)23-14-9-12(4)6-7-13(14)11(2)3/h11-14H,5-10H2,1-4H3,(H,18,22)/t12-,13+,14-/m0/s1
InChIKeyIVFOVXVCKPDXMG-MJBXVCDLSA-N
MW355.50 g/mol
LogP3.08
Rot. Bonds7

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

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 11930511) has the molecular formula C17H29N3O3S and a molecular weight of 355.50 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID11930511
Molecular FormulaC17H29N3O3S
Molecular Weight355.50 g/mol
Exact Mass355.19
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCCn1c(SCC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)n[nH]c1=O
InChIInChI=1S/C17H29N3O3S/c1-5-8-20-16(22)18-19-17(20)24-10-15(21)23-14-9-12(4)6-7-13(14)11(2)3/h11-14H,5-10H2,1-4H3,(H,18,22)/t12-,13+,14-/m0/s1
InChIKeyIVFOVXVCKPDXMG-MJBXVCDLSA-N
XLogP3.08
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of [(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) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is CCCn1c(SCC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)n[nH]c1=O.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is IVFOVXVCKPDXMG-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H29N3O3S/c1-5-8-20-16(22)18-19-17(20)24-10-15(21)23-14-9-12(4)6-7-13(14)11(2)3/h11-14H,5-10H2,1-4H3,(H,18,22)/t12-,13+,14-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 355.50 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 11930511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).