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

C21H19N5O3S — CID 25238899

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

2-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 25238899) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 25238899
• Molecular Formula: C21H19N5O3S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.12
• IUPAC Name: 2-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)c1
• InChI: InChI=1S/C21H19N5O3S/c1-26-19(11-20(28)23-16-4-3-5-17(10-16)29-2)24-25-21(26)30-13-18(27)15-8-6-14(12-22)7-9-15/h3-10H,11,13H2,1-2H3,(H,23,28)
• InChIKey: ORXZFMJGCVLOQP-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 109.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide (CID 25238899) is 2-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)c1.

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

The InChIKey is ORXZFMJGCVLOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-26-19(11-20(28)23-16-4-3-5-17(10-16)29-2)24-25-21(26)30-13-18(27)15-8-6-14(12-22)7-9-15/h3-10H,11,13H2,1-2H3,(H,23,28).

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

2-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 421.48 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 25238899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).