methyl 5-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1,2,4-triazole-3-carboxylate

C24H28ClN3O6S — CID 58762234

About methyl 5-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1,2,4-triazole-3-carboxylate

methyl 5-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 58762234) has the molecular formula C24H28ClN3O6S and a molecular weight of 522.02 g/mol. Its IUPAC name is methyl 5-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1,2,4-triazole-3-carboxylate
• PubChem CID: 58762234
• Molecular Formula: C24H28ClN3O6S
• Molecular Weight: 522.02 g/mol
• Exact Mass: 521.14
• IUPAC Name: methyl 5-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1,2,4-triazole-3-carboxylate
• SMILES: COC(=O)c1nnc(SC2=C(O)CC(CCc3ccc(OC)c(Cl)c3)(C3CCCC3)OC2=O)n1C
• InChI: InChI=1S/C24H28ClN3O6S/c1-28-20(22(31)33-3)26-27-23(28)35-19-17(29)13-24(34-21(19)30,15-6-4-5-7-15)11-10-14-8-9-18(32-2)16(25)12-14/h8-9,12,15,29H,4-7,10-11,13H2,1-3H3
• InChIKey: UWVQIKVHONVGSL-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 112.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.02
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1,2,4-triazole-3-carboxylate?

The IUPAC name of methyl 5-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1,2,4-triazole-3-carboxylate (CID 58762234) is methyl 5-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1,2,4-triazole-3-carboxylate.

What is the SMILES notation for methyl 5-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1,2,4-triazole-3-carboxylate?

The canonical SMILES for methyl 5-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1,2,4-triazole-3-carboxylate is COC(=O)c1nnc(SC2=C(O)CC(CCc3ccc(OC)c(Cl)c3)(C3CCCC3)OC2=O)n1C.

What is the InChIKey of methyl 5-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1,2,4-triazole-3-carboxylate?

The InChIKey is UWVQIKVHONVGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O6S/c1-28-20(22(31)33-3)26-27-23(28)35-19-17(29)13-24(34-21(19)30,15-6-4-5-7-15)11-10-14-8-9-18(32-2)16(25)12-14/h8-9,12,15,29H,4-7,10-11,13H2,1-3H3.

What are the key properties of methyl 5-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1,2,4-triazole-3-carboxylate?

methyl 5-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 522.02 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 58762234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).