2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide

C21H24N6O2S — CID 30770911

About 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide (PubChem CID 30770911) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide
• PubChem CID: 30770911
• Molecular Formula: C21H24N6O2S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.17
• IUPAC Name: 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide
• SMILES: Cc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)nc2)n1Cc1ccccc1
• InChI: InChI=1S/C21H24N6O2S/c1-16-24-25-21(27(16)14-17-5-3-2-4-6-17)30-15-20(28)23-18-7-8-19(22-13-18)26-9-11-29-12-10-26/h2-8,13H,9-12,14-15H2,1H3,(H,23,28)
• InChIKey: JNYAJAGULWQHPD-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide?

The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide (CID 30770911) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide.

What is the SMILES notation for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide?

The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide is Cc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)nc2)n1Cc1ccccc1.

What is the InChIKey of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide?

The InChIKey is JNYAJAGULWQHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-16-24-25-21(27(16)14-17-5-3-2-4-6-17)30-15-20(28)23-18-7-8-19(22-13-18)26-9-11-29-12-10-26/h2-8,13H,9-12,14-15H2,1H3,(H,23,28).

What are the key properties of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide?

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide has a molecular weight of 424.53 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-morpholin-4-yl-3-pyridinyl)acetamide is sourced from PubChem (CID 30770911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).