2-[[2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide

C18H26N6O3S — CID 8578689

About 2-[[2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide

2-[[2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide (PubChem CID 8578689) has the molecular formula C18H26N6O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[[2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide
• PubChem CID: 8578689
• Molecular Formula: C18H26N6O3S
• Molecular Weight: 406.51 g/mol
• Exact Mass: 406.18
• IUPAC Name: 2-[[2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide
• SMILES: CCOCCCn1c(SCC(=O)N(C)CC(=O)NC)nnc1-c1ccncc1
• InChI: InChI=1S/C18H26N6O3S/c1-4-27-11-5-10-24-17(14-6-8-20-9-7-14)21-22-18(24)28-13-16(26)23(3)12-15(25)19-2/h6-9H,4-5,10-13H2,1-3H3,(H,19,25)
• InChIKey: FNPZXMQWXXRCDT-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.51
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
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-[[2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide?

The IUPAC name of 2-[[2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide (CID 8578689) is 2-[[2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide.

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

The canonical SMILES for 2-[[2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide is CCOCCCn1c(SCC(=O)N(C)CC(=O)NC)nnc1-c1ccncc1.

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

The InChIKey is FNPZXMQWXXRCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3S/c1-4-27-11-5-10-24-17(14-6-8-20-9-7-14)21-22-18(24)28-13-16(26)23(3)12-15(25)19-2/h6-9H,4-5,10-13H2,1-3H3,(H,19,25).

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

2-[[2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide has a molecular weight of 406.51 g/mol, XLogP of 1.06, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]-N-methylacetamide is sourced from PubChem (CID 8578689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).