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

C12H16N4O3S — CID 61136980

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

(2S)-1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 61136980) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is (2S)-1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 61136980
• Molecular Formula: C12H16N4O3S
• Molecular Weight: 296.35 g/mol
• Exact Mass: 296.09
• IUPAC Name: (2S)-1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCCN1C(=O)CSc1nncn1C1CC1
• InChI: InChI=1S/C12H16N4O3S/c17-10(15-5-1-2-9(15)11(18)19)6-20-12-14-13-7-16(12)8-3-4-8/h7-9H,1-6H2,(H,18,19)/t9-/m0/s1
• InChIKey: YMNPGEHJOQGZMG-VIFPVBQESA-N
• XLogP: 0.78
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.35
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid (CID 61136980) is (2S)-1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)CSc1nncn1C1CC1.

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

The InChIKey is YMNPGEHJOQGZMG-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N4O3S/c17-10(15-5-1-2-9(15)11(18)19)6-20-12-14-13-7-16(12)8-3-4-8/h7-9H,1-6H2,(H,18,19)/t9-/m0/s1.

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

(2S)-1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61136980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).