2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

C28H28N4O3S — CID 4830919

About 2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (PubChem CID 4830919) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• PubChem CID: 4830919
• Molecular Formula: C28H28N4O3S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.19
• IUPAC Name: 2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)NC3CCCc4ccccc43)nnc2-c2ccccc2OC)cc1
• InChI: InChI=1S/C28H28N4O3S/c1-34-21-16-14-20(15-17-21)32-27(23-11-5-6-13-25(23)35-2)30-31-28(32)36-18-26(33)29-24-12-7-9-19-8-3-4-10-22(19)24/h3-6,8,10-11,13-17,24H,7,9,12,18H2,1-2H3,(H,29,33)
• InChIKey: DLHZCDIVEVOANB-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (CID 4830919) is 2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.

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

The canonical SMILES for 2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is COc1ccc(-n2c(SCC(=O)NC3CCCc4ccccc43)nnc2-c2ccccc2OC)cc1.

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

The InChIKey is DLHZCDIVEVOANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-34-21-16-14-20(15-17-21)32-27(23-11-5-6-13-25(23)35-2)30-31-28(32)36-18-26(33)29-24-12-7-9-19-8-3-4-10-22(19)24/h3-6,8,10-11,13-17,24H,7,9,12,18H2,1-2H3,(H,29,33).

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

2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide has a molecular weight of 500.62 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is sourced from PubChem (CID 4830919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).