(E)-2-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethenesulfonamide

C25H29ClN6O5SSi — CID 142359403

About (E)-2-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethenesulfonamide

(E)-2-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethenesulfonamide (PubChem CID 142359403) has the molecular formula C25H29ClN6O5SSi and a molecular weight of 589.15 g/mol. Its IUPAC name is (E)-2-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethenesulfonamide.

Molecular Properties

• Compound Name: (E)-2-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethenesulfonamide
• PubChem CID: 142359403
• Molecular Formula: C25H29ClN6O5SSi
• Molecular Weight: 589.15 g/mol
• Exact Mass: 588.14
• IUPAC Name: (E)-2-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethenesulfonamide
• SMILES: COc1cccc(OC)c1-n1c(-c2ccco2)nnc1N(CC[Si](C)(C)C)S(=O)(=O)/C=C/c1ncc(Cl)cn1
• InChI: InChI=1S/C25H29ClN6O5SSi/c1-35-19-8-6-9-20(36-2)23(19)32-24(21-10-7-13-37-21)29-30-25(32)31(12-15-39(3,4)5)38(33,34)14-11-22-27-16-18(26)17-28-22/h6-11,13-14,16-17H,12,15H2,1-5H3/b14-11+
• InChIKey: CDTDEDTZPFGJHM-SDNWHVSQSA-N
• XLogP: 5.13
• TPSA: 125.47 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.15
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethenesulfonamide?

The IUPAC name of (E)-2-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethenesulfonamide (CID 142359403) is (E)-2-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethenesulfonamide.

What is the SMILES notation for (E)-2-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethenesulfonamide?

The canonical SMILES for (E)-2-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethenesulfonamide is COc1cccc(OC)c1-n1c(-c2ccco2)nnc1N(CC[Si](C)(C)C)S(=O)(=O)/C=C/c1ncc(Cl)cn1.

What is the InChIKey of (E)-2-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethenesulfonamide?

The InChIKey is CDTDEDTZPFGJHM-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H29ClN6O5SSi/c1-35-19-8-6-9-20(36-2)23(19)32-24(21-10-7-13-37-21)29-30-25(32)31(12-15-39(3,4)5)38(33,34)14-11-22-27-16-18(26)17-28-22/h6-11,13-14,16-17H,12,15H2,1-5H3/b14-11+.

What are the key properties of (E)-2-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethenesulfonamide?

(E)-2-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethenesulfonamide has a molecular weight of 589.15 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-N-(2-trimethylsilylethyl)ethenesulfonamide is sourced from PubChem (CID 142359403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).