2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide

C26H26ClN5O3S — CID 3790011

About 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide

2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 3790011) has the molecular formula C26H26ClN5O3S and a molecular weight of 524.05 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
• PubChem CID: 3790011
• Molecular Formula: C26H26ClN5O3S
• Molecular Weight: 524.05 g/mol
• Exact Mass: 523.14
• IUPAC Name: 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
• SMILES: COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCC(=O)Nc2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C26H26ClN5O3S/c1-31(2)20-8-6-19(7-9-20)28-25(33)17-36-26-30-29-24(16-35-23-12-4-18(27)5-13-23)32(26)21-10-14-22(34-3)15-11-21/h4-15H,16-17H2,1-3H3,(H,28,33)
• InChIKey: ZEQFITYYHPOACD-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.05
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide?

The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide (CID 3790011) is 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide.

What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide?

The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide is COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCC(=O)Nc2ccc(N(C)C)cc2)cc1.

What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide?

The InChIKey is ZEQFITYYHPOACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3S/c1-31(2)20-8-6-19(7-9-20)28-25(33)17-36-26-30-29-24(16-35-23-12-4-18(27)5-13-23)32(26)21-10-14-22(34-3)15-11-21/h4-15H,16-17H2,1-3H3,(H,28,33).

What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide?

2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 524.05 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 3790011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).