6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione

C27H28ClN3O4S — CID 91292237

About 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (PubChem CID 91292237) has the molecular formula C27H28ClN3O4S and a molecular weight of 526.06 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
• PubChem CID: 91292237
• Molecular Formula: C27H28ClN3O4S
• Molecular Weight: 526.06 g/mol
• Exact Mass: 525.15
• IUPAC Name: 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
• SMILES: COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nncn3-c3ccccc3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C27H28ClN3O4S/c1-34-23-12-11-18(15-21(23)28)13-14-27(19-7-5-6-8-19)16-22(32)24(25(33)35-27)36-26-30-29-17-31(26)20-9-3-2-4-10-20/h2-4,9-12,15,17,19,24H,5-8,13-14,16H2,1H3
• InChIKey: PHDYNTZLEBNLSJ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 83.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.06
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?

The IUPAC name of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (CID 91292237) is 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione.

What is the SMILES notation for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?

The canonical SMILES for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nncn3-c3ccccc3)C(=O)O2)cc1Cl.

What is the InChIKey of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?

The InChIKey is PHDYNTZLEBNLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4S/c1-34-23-12-11-18(15-21(23)28)13-14-27(19-7-5-6-8-19)16-22(32)24(25(33)35-27)36-26-30-29-17-31(26)20-9-3-2-4-10-20/h2-4,9-12,15,17,19,24H,5-8,13-14,16H2,1H3.

What are the key properties of 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?

6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 526.06 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-chloro-4-methoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 91292237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).