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

C24H30ClN3O5S — CID 58762645

About 3-[[2-[2-(3-chloro-4-methoxyphenyl)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-(3-chloro-4-methoxyphenyl)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 58762645) has the molecular formula C24H30ClN3O5S and a molecular weight of 508.04 g/mol. Its IUPAC name is 3-[[2-[2-(3-chloro-4-methoxyphenyl)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-(3-chloro-4-methoxyphenyl)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: 58762645
• Molecular Formula: C24H30ClN3O5S
• Molecular Weight: 508.04 g/mol
• Exact Mass: 507.16
• IUPAC Name: 3-[[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
• SMILES: COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3n[nH]c(=O)n3C(C)C)C(=O)O2)cc1Cl
• InChI: InChI=1S/C24H30ClN3O5S/c1-14(2)28-22(31)26-27-23(28)34-20-18(29)13-24(33-21(20)30,16-6-4-5-7-16)11-10-15-8-9-19(32-3)17(25)12-15/h8-9,12,14,16,29H,4-7,10-11,13H2,1-3H3,(H,26,31)
• InChIKey: RPNPHFASPUIQTP-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 106.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.04
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(3-chloro-4-methoxyphenyl)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-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 58762645) is 3-[[2-[2-(3-chloro-4-methoxyphenyl)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-(3-chloro-4-methoxyphenyl)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-(3-chloro-4-methoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is COc1ccc(CCC2(C3CCCC3)CC(O)=C(Sc3n[nH]c(=O)n3C(C)C)C(=O)O2)cc1Cl.

What is the InChIKey of 3-[[2-[2-(3-chloro-4-methoxyphenyl)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 RPNPHFASPUIQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O5S/c1-14(2)28-22(31)26-27-23(28)34-20-18(29)13-24(33-21(20)30,16-6-4-5-7-16)11-10-15-8-9-19(32-3)17(25)12-15/h8-9,12,14,16,29H,4-7,10-11,13H2,1-3H3,(H,26,31).

What are the key properties of 3-[[2-[2-(3-chloro-4-methoxyphenyl)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-(3-chloro-4-methoxyphenyl)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 508.04 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-(3-chloro-4-methoxyphenyl)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 58762645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).