N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(3-methyloxetan-3-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide

C27H39N5O6SSi — CID 140771154

About N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(3-methyloxetan-3-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide

N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(3-methyloxetan-3-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide (PubChem CID 140771154) has the molecular formula C27H39N5O6SSi and a molecular weight of 589.79 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(3-methyloxetan-3-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(3-methyloxetan-3-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide
• PubChem CID: 140771154
• Molecular Formula: C27H39N5O6SSi
• Molecular Weight: 589.79 g/mol
• Exact Mass: 589.24
• IUPAC Name: N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(3-methyloxetan-3-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide
• SMILES: COc1cccc(OC)c1-n1c(-c2cncc(C)c2)nnc1N(CC[Si](C)(C)C)S(=O)(=O)CC(O)C1(C)COC1
• InChI: InChI=1S/C27H39N5O6SSi/c1-19-13-20(15-28-14-19)25-29-30-26(32(25)24-21(36-3)9-8-10-22(24)37-4)31(11-12-40(5,6)7)39(34,35)16-23(33)27(2)17-38-18-27/h8-10,13-15,23,33H,11-12,16-18H2,1-7H3
• InChIKey: DIJSLXYQGFESPL-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 128.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.79
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
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 N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(3-methyloxetan-3-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide?

The IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(3-methyloxetan-3-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide (CID 140771154) is N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(3-methyloxetan-3-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide.

What is the SMILES notation for N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(3-methyloxetan-3-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide?

The canonical SMILES for N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(3-methyloxetan-3-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide is COc1cccc(OC)c1-n1c(-c2cncc(C)c2)nnc1N(CC[Si](C)(C)C)S(=O)(=O)CC(O)C1(C)COC1.

What is the InChIKey of N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(3-methyloxetan-3-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide?

The InChIKey is DIJSLXYQGFESPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O6SSi/c1-19-13-20(15-28-14-19)25-29-30-26(32(25)24-21(36-3)9-8-10-22(24)37-4)31(11-12-40(5,6)7)39(34,35)16-23(33)27(2)17-38-18-27/h8-10,13-15,23,33H,11-12,16-18H2,1-7H3.

What are the key properties of N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(3-methyloxetan-3-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide?

N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(3-methyloxetan-3-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide has a molecular weight of 589.79 g/mol, XLogP of 3.53, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(3-methyloxetan-3-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide is sourced from PubChem (CID 140771154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).