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

C12H16N4O4S — CID 61151670

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

(2S)-1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 61151670) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is (2S)-1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
• PubChem CID: 61151670
• Molecular Formula: C12H16N4O4S
• Molecular Weight: 312.35 g/mol
• Exact Mass: 312.09
• IUPAC Name: (2S)-1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1CC(O)CN1C(=O)CSc1nncn1C1CC1
• InChI: InChI=1S/C12H16N4O4S/c17-8-3-9(11(19)20)15(4-8)10(18)5-21-12-14-13-6-16(12)7-1-2-7/h6-9,17H,1-5H2,(H,19,20)/t8?,9-/m0/s1
• InChIKey: GSEXYUPKBRIWEI-GKAPJAKFSA-N
• XLogP: -0.25
• TPSA: 108.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.35
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 61151670) is (2S)-1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S)-1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(O)CN1C(=O)CSc1nncn1C1CC1.

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

The InChIKey is GSEXYUPKBRIWEI-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H16N4O4S/c17-8-3-9(11(19)20)15(4-8)10(18)5-21-12-14-13-6-16(12)7-1-2-7/h6-9,17H,1-5H2,(H,19,20)/t8?,9-/m0/s1.

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

(2S)-1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 312.35 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61151670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).