3-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid

C13H20N4O3S — CID 63146576

About 3-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 63146576) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 3-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 63146576
• Molecular Formula: C13H20N4O3S
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.13
• IUPAC Name: 3-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid
• SMILES: CC(C)n1cnnc1SCC(=O)N1CCC(C)(C(=O)O)C1
• InChI: InChI=1S/C13H20N4O3S/c1-9(2)17-8-14-15-12(17)21-6-10(18)16-5-4-13(3,7-16)11(19)20/h8-9H,4-7H2,1-3H3,(H,19,20)
• InChIKey: FUTYSBOHBMAQKH-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.40
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 3-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid (CID 63146576) is 3-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 3-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 3-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid is CC(C)n1cnnc1SCC(=O)N1CCC(C)(C(=O)O)C1.

What is the InChIKey of 3-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid?

The InChIKey is FUTYSBOHBMAQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-9(2)17-8-14-15-12(17)21-6-10(18)16-5-4-13(3,7-16)11(19)20/h8-9H,4-7H2,1-3H3,(H,19,20).

What are the key properties of 3-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid?

3-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 312.40 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).