2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide

C13H21N5OS — CID 63315413

About 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide

2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide (PubChem CID 63315413) has the molecular formula C13H21N5OS and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
• PubChem CID: 63315413
• Molecular Formula: C13H21N5OS
• Molecular Weight: 295.41 g/mol
• Exact Mass: 295.15
• IUPAC Name: 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide
• SMILES: C#CC(CC)(CC)NC(=O)CSc1nnc(CN)n1C
• InChI: InChI=1S/C13H21N5OS/c1-5-13(6-2,7-3)15-11(19)9-20-12-17-16-10(8-14)18(12)4/h1H,6-9,14H2,2-4H3,(H,15,19)
• InChIKey: GVQDACNFFCJELG-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	295.41
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide?

The IUPAC name of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide (CID 63315413) is 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide.

What is the SMILES notation for 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide?

The canonical SMILES for 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide is C#CC(CC)(CC)NC(=O)CSc1nnc(CN)n1C.

What is the InChIKey of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide?

The InChIKey is GVQDACNFFCJELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS/c1-5-13(6-2,7-3)15-11(19)9-20-12-17-16-10(8-14)18(12)4/h1H,6-9,14H2,2-4H3,(H,15,19).

What are the key properties of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide?

2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide has a molecular weight of 295.41 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-ethylpent-1-yn-3-yl)acetamide is sourced from PubChem (CID 63315413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).