N'-[2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide

C26H32N6O3S — CID 40594326

About N'-[2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide

N'-[2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide (PubChem CID 40594326) has the molecular formula C26H32N6O3S and a molecular weight of 508.65 g/mol. Its IUPAC name is N'-[2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide.

Molecular Properties

• Compound Name: N'-[2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
• PubChem CID: 40594326
• Molecular Formula: C26H32N6O3S
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.23
• IUPAC Name: N'-[2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
• SMILES: Cc1ccc(NCc2nnc(SCC(=O)NNC(=O)Cc3ccccc3)n2C[C@H]2CCCO2)c(C)c1
• InChI: InChI=1S/C26H32N6O3S/c1-18-10-11-22(19(2)13-18)27-15-23-28-31-26(32(23)16-21-9-6-12-35-21)36-17-25(34)30-29-24(33)14-20-7-4-3-5-8-20/h3-5,7-8,10-11,13,21,27H,6,9,12,14-17H2,1-2H3,(H,29,33)(H,30,34)/t21-/m1/s1
• InChIKey: FOJRPEYRRPCQCT-OAQYLSRUSA-N
• XLogP: 3.17
• TPSA: 110.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide?

The IUPAC name of N'-[2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide (CID 40594326) is N'-[2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide.

What is the SMILES notation for N'-[2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide?

The canonical SMILES for N'-[2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide is Cc1ccc(NCc2nnc(SCC(=O)NNC(=O)Cc3ccccc3)n2C[C@H]2CCCO2)c(C)c1.

What is the InChIKey of N'-[2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide?

The InChIKey is FOJRPEYRRPCQCT-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H32N6O3S/c1-18-10-11-22(19(2)13-18)27-15-23-28-31-26(32(23)16-21-9-6-12-35-21)36-17-25(34)30-29-24(33)14-20-7-4-3-5-8-20/h3-5,7-8,10-11,13,21,27H,6,9,12,14-17H2,1-2H3,(H,29,33)(H,30,34)/t21-/m1/s1.

What are the key properties of N'-[2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide?

N'-[2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide has a molecular weight of 508.65 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide is sourced from PubChem (CID 40594326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).