(3R)-N-ethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

C21H23N5O3S — CID 136735194

About (3R)-N-ethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3R)-N-ethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 136735194) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is (3R)-N-ethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-ethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
• PubChem CID: 136735194
• Molecular Formula: C21H23N5O3S
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.15
• IUPAC Name: (3R)-N-ethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
• SMILES: CCNC(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2n[nH]c(=O)[nH]2)C1
• InChI: InChI=1S/C21H23N5O3S/c1-2-22-19(28)21(8-9-26(13-21)18(27)17-23-20(29)25-24-17)12-14-5-3-6-15(11-14)16-7-4-10-30-16/h3-7,10-11H,2,8-9,12-13H2,1H3,(H,22,28)(H2,23,24,25,29)/t21-/m0/s1
• InChIKey: ZOYBVENWWWJTFX-NRFANRHFSA-N
• XLogP: 2.04
• TPSA: 110.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-ethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 136735194) is (3R)-N-ethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-ethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-ethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is CCNC(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2n[nH]c(=O)[nH]2)C1.

What is the InChIKey of (3R)-N-ethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The InChIKey is ZOYBVENWWWJTFX-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-2-22-19(28)21(8-9-26(13-21)18(27)17-23-20(29)25-24-17)12-14-5-3-6-15(11-14)16-7-4-10-30-16/h3-7,10-11H,2,8-9,12-13H2,1H3,(H,22,28)(H2,23,24,25,29)/t21-/m0/s1.

What are the key properties of (3R)-N-ethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?

(3R)-N-ethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-ethyl-1-(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)-3-[(3-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 136735194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).