4-methylsulfanyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid

C12H20N4O3S2 — CID 43353513

About 4-methylsulfanyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid

4-methylsulfanyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid (PubChem CID 43353513) has the molecular formula C12H20N4O3S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-methylsulfanyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
• PubChem CID: 43353513
• Molecular Formula: C12H20N4O3S2
• Molecular Weight: 332.45 g/mol
• Exact Mass: 332.10
• IUPAC Name: 4-methylsulfanyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid
• SMILES: CSCCC(NC(=O)CSc1nncn1C(C)C)C(=O)O
• InChI: InChI=1S/C12H20N4O3S2/c1-8(2)16-7-13-15-12(16)21-6-10(17)14-9(11(18)19)4-5-20-3/h7-9H,4-6H2,1-3H3,(H,14,17)(H,18,19)
• InChIKey: HMDUOOWRBAGORW-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.45
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?

The IUPAC name of 4-methylsulfanyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid (CID 43353513) is 4-methylsulfanyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid.

What is the SMILES notation for 4-methylsulfanyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?

The canonical SMILES for 4-methylsulfanyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid is CSCCC(NC(=O)CSc1nncn1C(C)C)C(=O)O.

What is the InChIKey of 4-methylsulfanyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?

The InChIKey is HMDUOOWRBAGORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S2/c1-8(2)16-7-13-15-12(16)21-6-10(17)14-9(11(18)19)4-5-20-3/h7-9H,4-6H2,1-3H3,(H,14,17)(H,18,19).

What are the key properties of 4-methylsulfanyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid?

4-methylsulfanyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid has a molecular weight of 332.45 g/mol, XLogP of 1.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylsulfanyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 43353513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).