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

C25H32ClN3O6S — CID 58762287

About 3-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-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-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 58762287) has the molecular formula C25H32ClN3O6S and a molecular weight of 538.07 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-propan-2-yl-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-propan-2-yl-1H-1,2,4-triazol-5-one
• PubChem CID: 58762287
• Molecular Formula: C25H32ClN3O6S
• Molecular Weight: 538.07 g/mol
• Exact Mass: 537.17
• IUPAC Name: 3-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3n[nH]c(=O)n3C(C)C)C(=O)O2)cc1Cl
• InChI: InChI=1S/C25H32ClN3O6S/c1-14(2)29-23(32)27-28-24(29)36-21-18(30)13-25(35-22(21)31,16-7-5-6-8-16)10-9-15-11-17(26)20(34-4)12-19(15)33-3/h11-12,14,16,30H,5-10,13H2,1-4H3,(H,27,32)
• InChIKey: AYJZOTNNOICERP-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 115.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.07
LogP ≤ 5	5.19
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-propan-2-yl-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-propan-2-yl-1H-1,2,4-triazol-5-one (CID 58762287) is 3-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1H-1,2,4-triazol-5-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3n[nH]c(=O)n3C(C)C)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-propan-2-yl-1H-1,2,4-triazol-5-one?

The InChIKey is AYJZOTNNOICERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O6S/c1-14(2)29-23(32)27-28-24(29)36-21-18(30)13-25(35-22(21)31,16-7-5-6-8-16)10-9-15-11-17(26)20(34-4)12-19(15)33-3/h11-12,14,16,30H,5-10,13H2,1-4H3,(H,27,32).

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-propan-2-yl-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-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 538.07 g/mol, XLogP of 5.19, 9 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-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 58762287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).