2-[[4-amino-5-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

C20H23N7O2S — CID 17076193

About 2-[[4-amino-5-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[[4-amino-5-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 17076193) has the molecular formula C20H23N7O2S and a molecular weight of 425.52 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 17076193
• Molecular Formula: C20H23N7O2S
• Molecular Weight: 425.52 g/mol
• Exact Mass: 425.16
• IUPAC Name: 2-[[4-amino-5-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
• SMILES: CC/C(=N/Nc1nnc(SCC(=O)Nc2cccc(OC)c2)n1N)c1ccccc1
• InChI: InChI=1S/C20H23N7O2S/c1-3-17(14-8-5-4-6-9-14)23-24-19-25-26-20(27(19)21)30-13-18(28)22-15-10-7-11-16(12-15)29-2/h4-12H,3,13,21H2,1-2H3,(H,22,28)(H,24,25)/b23-17-
• InChIKey: BOBRWEPPETXRCC-QJOMJCCJSA-N
• XLogP: 2.96
• TPSA: 119.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.52
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 17076193) is 2-[[4-amino-5-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[[4-amino-5-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?

The canonical SMILES for 2-[[4-amino-5-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is CC/C(=N/Nc1nnc(SCC(=O)Nc2cccc(OC)c2)n1N)c1ccccc1.

What is the InChIKey of 2-[[4-amino-5-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?

The InChIKey is BOBRWEPPETXRCC-QJOMJCCJSA-N. The full InChI is InChI=1S/C20H23N7O2S/c1-3-17(14-8-5-4-6-9-14)23-24-19-25-26-20(27(19)21)30-13-18(28)22-15-10-7-11-16(12-15)29-2/h4-12H,3,13,21H2,1-2H3,(H,22,28)(H,24,25)/b23-17-.

What are the key properties of 2-[[4-amino-5-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?

2-[[4-amino-5-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 425.52 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 17076193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).