methyl 5-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate

C25H30ClN3O7S — CID 90913702

About methyl 5-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate

methyl 5-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 90913702) has the molecular formula C25H30ClN3O7S and a molecular weight of 552.05 g/mol. Its IUPAC name is methyl 5-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate
• PubChem CID: 90913702
• Molecular Formula: C25H30ClN3O7S
• Molecular Weight: 552.05 g/mol
• Exact Mass: 551.15
• IUPAC Name: methyl 5-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate
• SMILES: COC(=O)c1nnc(SC2C(=O)CC(CCc3cc(Cl)c(OC)cc3OC)(C3CCCC3)OC2=O)n1C
• InChI: InChI=1S/C25H30ClN3O7S/c1-29-21(23(32)35-4)27-28-24(29)37-20-17(30)13-25(36-22(20)31,15-7-5-6-8-15)10-9-14-11-16(26)19(34-3)12-18(14)33-2/h11-12,15,20H,5-10,13H2,1-4H3
• InChIKey: ZETALIWUIQDVCH-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 118.84 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.05
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate?

The IUPAC name of methyl 5-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate (CID 90913702) is methyl 5-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate.

What is the SMILES notation for methyl 5-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate?

The canonical SMILES for methyl 5-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate is COC(=O)c1nnc(SC2C(=O)CC(CCc3cc(Cl)c(OC)cc3OC)(C3CCCC3)OC2=O)n1C.

What is the InChIKey of methyl 5-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate?

The InChIKey is ZETALIWUIQDVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O7S/c1-29-21(23(32)35-4)27-28-24(29)37-20-17(30)13-25(36-22(20)31,15-7-5-6-8-15)10-9-14-11-16(26)19(34-3)12-18(14)33-2/h11-12,15,20H,5-10,13H2,1-4H3.

What are the key properties of methyl 5-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate?

methyl 5-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 552.05 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-2,4-dioxooxan-3-yl]sulfanyl-4-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 90913702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).