[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C30H37N3O3S — CID 51664819

About [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 51664819) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
• PubChem CID: 51664819
• Molecular Formula: C30H37N3O3S
• Molecular Weight: 519.71 g/mol
• Exact Mass: 519.26
• IUPAC Name: [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
• SMILES: C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C
• InChI: InChI=1S/C30H37N3O3S/c1-5-17-33-28(19-35-26-14-10-9-13-25(26)23-11-7-6-8-12-23)31-32-30(33)37-20-29(34)36-27-18-22(4)15-16-24(27)21(2)3/h5-14,21-22,24,27H,1,15-20H2,2-4H3/t22-,24-,27-/m1/s1
• InChIKey: IANLMMSZNQCCOB-LSCGWGKXSA-N
• XLogP: 6.81
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.71
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 51664819) is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

What is the SMILES notation for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The canonical SMILES for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate is C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C.

What is the InChIKey of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The InChIKey is IANLMMSZNQCCOB-LSCGWGKXSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-5-17-33-28(19-35-26-14-10-9-13-25(26)23-11-7-6-8-12-23)31-32-30(33)37-20-29(34)36-27-18-22(4)15-16-24(27)21(2)3/h5-14,21-22,24,27H,1,15-20H2,2-4H3/t22-,24-,27-/m1/s1.

What are the key properties of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 519.71 g/mol, XLogP of 6.81, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[[5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 51664819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).