N'-acetyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide

C17H22FN5O4S — CID 7634217

About N'-acetyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide

N'-acetyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (PubChem CID 7634217) has the molecular formula C17H22FN5O4S and a molecular weight of 411.46 g/mol. Its IUPAC name is N'-acetyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.

Molecular Properties

• Compound Name: N'-acetyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
• PubChem CID: 7634217
• Molecular Formula: C17H22FN5O4S
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.14
• IUPAC Name: N'-acetyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
• SMILES: COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)NNC(C)=O
• InChI: InChI=1S/C17H22FN5O4S/c1-11(8-26-3)23-15(9-27-14-7-5-4-6-13(14)18)20-22-17(23)28-10-16(25)21-19-12(2)24/h4-7,11H,8-10H2,1-3H3,(H,19,24)(H,21,25)/t11-/m1/s1
• InChIKey: UHWGOGCAEVNRQA-LLVKDONJSA-N
• XLogP: 1.46
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
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'-acetyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?

The IUPAC name of N'-acetyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (CID 7634217) is N'-acetyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.

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

The canonical SMILES for N'-acetyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)NNC(C)=O.

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

The InChIKey is UHWGOGCAEVNRQA-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22FN5O4S/c1-11(8-26-3)23-15(9-27-14-7-5-4-6-13(14)18)20-22-17(23)28-10-16(25)21-19-12(2)24/h4-7,11H,8-10H2,1-3H3,(H,19,24)(H,21,25)/t11-/m1/s1.

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

N'-acetyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide has a molecular weight of 411.46 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-acetyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is sourced from PubChem (CID 7634217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).