3-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

C23H28ClN3O6S — CID 54689553

About 3-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 54689553) has the molecular formula C23H28ClN3O6S and a molecular weight of 510.01 g/mol. Its IUPAC name is 3-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 3-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
• PubChem CID: 54689553
• Molecular Formula: C23H28ClN3O6S
• Molecular Weight: 510.01 g/mol
• Exact Mass: 509.14
• IUPAC Name: 3-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3n[nH]c(=O)n3C)C(=O)O2)cc1Cl
• InChI: InChI=1S/C23H28ClN3O6S/c1-27-21(30)25-26-22(27)34-19-16(28)12-23(33-20(19)29,14-6-4-5-7-14)9-8-13-10-15(24)18(32-3)11-17(13)31-2/h10-11,14,28H,4-9,12H2,1-3H3,(H,25,30)
• InChIKey: HRCAMPIOBPIERQ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 115.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.01
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 54689553) is 3-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one.

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

The canonical SMILES for 3-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3n[nH]c(=O)n3C)C(=O)O2)cc1Cl.

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

The InChIKey is HRCAMPIOBPIERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O6S/c1-27-21(30)25-26-22(27)34-19-16(28)12-23(33-20(19)29,14-6-4-5-7-14)9-8-13-10-15(24)18(32-3)11-17(13)31-2/h10-11,14,28H,4-9,12H2,1-3H3,(H,25,30).

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

3-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 510.01 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 54689553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).