3-[4-methyl-5-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide

C15H21N5OS2 — CID 9244902

About 3-[4-methyl-5-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide

3-[4-methyl-5-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide (PubChem CID 9244902) has the molecular formula C15H21N5OS2 and a molecular weight of 351.50 g/mol. Its IUPAC name is 3-[4-methyl-5-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-[4-methyl-5-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide
• PubChem CID: 9244902
• Molecular Formula: C15H21N5OS2
• Molecular Weight: 351.50 g/mol
• Exact Mass: 351.12
• IUPAC Name: 3-[4-methyl-5-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide
• SMILES: Cn1c(CCC(N)=O)nn(CN2CCC[C@H]2c2cccs2)c1=S
• InChI: InChI=1S/C15H21N5OS2/c1-18-14(7-6-13(16)21)17-20(15(18)22)10-19-8-2-4-11(19)12-5-3-9-23-12/h3,5,9,11H,2,4,6-8,10H2,1H3,(H2,16,21)/t11-/m0/s1
• InChIKey: OFMYKIREICXUCE-NSHDSACASA-N
• XLogP: 2.23
• TPSA: 69.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.50
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide?

The IUPAC name of 3-[4-methyl-5-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide (CID 9244902) is 3-[4-methyl-5-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide.

What is the SMILES notation for 3-[4-methyl-5-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide?

The canonical SMILES for 3-[4-methyl-5-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide is Cn1c(CCC(N)=O)nn(CN2CCC[C@H]2c2cccs2)c1=S.

What is the InChIKey of 3-[4-methyl-5-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide?

The InChIKey is OFMYKIREICXUCE-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N5OS2/c1-18-14(7-6-13(16)21)17-20(15(18)22)10-19-8-2-4-11(19)12-5-3-9-23-12/h3,5,9,11H,2,4,6-8,10H2,1H3,(H2,16,21)/t11-/m0/s1.

What are the key properties of 3-[4-methyl-5-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide?

3-[4-methyl-5-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide has a molecular weight of 351.50 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-methyl-5-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 9244902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).