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

C21H26N6O2S — CID 1374665

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

2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 1374665) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 1374665
• Molecular Formula: C21H26N6O2S
• Molecular Weight: 426.55 g/mol
• Exact Mass: 426.18
• IUPAC Name: 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1CCCN(C)C
• InChI: InChI=1S/C21H26N6O2S/c1-26(2)13-6-14-27-20(16-9-11-22-12-10-16)24-25-21(27)30-15-19(28)23-17-7-4-5-8-18(17)29-3/h4-5,7-12H,6,13-15H2,1-3H3,(H,23,28)
• InChIKey: VYVAEBBUZQGOIS-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.55
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 1374665) is 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1CCCN(C)C.

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

The InChIKey is VYVAEBBUZQGOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-26(2)13-6-14-27-20(16-9-11-22-12-10-16)24-25-21(27)30-15-19(28)23-17-7-4-5-8-18(17)29-3/h4-5,7-12H,6,13-15H2,1-3H3,(H,23,28).

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

2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 426.55 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 1374665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).