N-[[4-ethyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide

C23H27N5O2S — CID 126157274

About N-[[4-ethyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide

N-[[4-ethyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (PubChem CID 126157274) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[[4-ethyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[[4-ethyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
• PubChem CID: 126157274
• Molecular Formula: C23H27N5O2S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.19
• IUPAC Name: N-[[4-ethyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
• SMILES: CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)N[C@@H](C)c2ccccc2)c1=S
• InChI: InChI=1S/C23H27N5O2S/c1-4-27-20(14-24-22(30)19-13-9-8-10-16(19)2)26-28(23(27)31)15-21(29)25-17(3)18-11-6-5-7-12-18/h5-13,17H,4,14-15H2,1-3H3,(H,24,30)(H,25,29)/t17-/m0/s1
• InChIKey: FUEMYQOFNDIMKX-KRWDZBQOSA-N
• XLogP: 3.55
• TPSA: 80.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?

The IUPAC name of N-[[4-ethyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide (CID 126157274) is N-[[4-ethyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide.

What is the SMILES notation for N-[[4-ethyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?

The canonical SMILES for N-[[4-ethyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)N[C@@H](C)c2ccccc2)c1=S.

What is the InChIKey of N-[[4-ethyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?

The InChIKey is FUEMYQOFNDIMKX-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-4-27-20(14-24-22(30)19-13-9-8-10-16(19)2)26-28(23(27)31)15-21(29)25-17(3)18-11-6-5-7-12-18/h5-13,17H,4,14-15H2,1-3H3,(H,24,30)(H,25,29)/t17-/m0/s1.

What are the key properties of N-[[4-ethyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide?

N-[[4-ethyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide has a molecular weight of 437.57 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-ethyl-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 126157274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).