2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide

C12H18N8O2S2 — CID 18230403

About 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide (PubChem CID 18230403) has the molecular formula C12H18N8O2S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
• PubChem CID: 18230403
• Molecular Formula: C12H18N8O2S2
• Molecular Weight: 370.46 g/mol
• Exact Mass: 370.10
• IUPAC Name: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
• SMILES: Cn1cnnc1SCC(=O)NCCNC(=O)CSc1nncn1C
• InChI: InChI=1S/C12H18N8O2S2/c1-19-7-15-17-11(19)23-5-9(21)13-3-4-14-10(22)6-24-12-18-16-8-20(12)2/h7-8H,3-6H2,1-2H3,(H,13,21)(H,14,22)
• InChIKey: YMDMRDXOINTVNY-UHFFFAOYSA-N
• XLogP: -0.94
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.46
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide?

The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide (CID 18230403) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide.

What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide?

The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide is Cn1cnnc1SCC(=O)NCCNC(=O)CSc1nncn1C.

What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide?

The InChIKey is YMDMRDXOINTVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N8O2S2/c1-19-7-15-17-11(19)23-5-9(21)13-3-4-14-10(22)6-24-12-18-16-8-20(12)2/h7-8H,3-6H2,1-2H3,(H,13,21)(H,14,22).

What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide?

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide has a molecular weight of 370.46 g/mol, XLogP of -0.94, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide is sourced from PubChem (CID 18230403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).