2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide

C17H24N6O3S — CID 7648978

About 2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide

2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide (PubChem CID 7648978) has the molecular formula C17H24N6O3S and a molecular weight of 392.49 g/mol. Its IUPAC name is 2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
• PubChem CID: 7648978
• Molecular Formula: C17H24N6O3S
• Molecular Weight: 392.49 g/mol
• Exact Mass: 392.16
• IUPAC Name: 2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
• SMILES: CCNC(=O)NC(=O)CSc1nnc(-c2ccncc2)n1CCCOCC
• InChI: InChI=1S/C17H24N6O3S/c1-3-19-16(25)20-14(24)12-27-17-22-21-15(13-6-8-18-9-7-13)23(17)10-5-11-26-4-2/h6-9H,3-5,10-12H2,1-2H3,(H2,19,20,24,25)
• InChIKey: HEYXNOOWANADOR-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.49
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide (CID 7648978) is 2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide.

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

The canonical SMILES for 2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide is CCNC(=O)NC(=O)CSc1nnc(-c2ccncc2)n1CCCOCC.

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

The InChIKey is HEYXNOOWANADOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3S/c1-3-19-16(25)20-14(24)12-27-17-22-21-15(13-6-8-18-9-7-13)23(17)10-5-11-26-4-2/h6-9H,3-5,10-12H2,1-2H3,(H2,19,20,24,25).

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

2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide has a molecular weight of 392.49 g/mol, XLogP of 1.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide is sourced from PubChem (CID 7648978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).