2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide

C25H24ClN7O3S — CID 17075809

About 2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide

2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide (PubChem CID 17075809) has the molecular formula C25H24ClN7O3S and a molecular weight of 538.03 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
• PubChem CID: 17075809
• Molecular Formula: C25H24ClN7O3S
• Molecular Weight: 538.03 g/mol
• Exact Mass: 537.13
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/c2ccccc2OCc2ccccc2)n1N
• InChI: InChI=1S/C25H24ClN7O3S/c1-35-22-12-11-19(26)13-20(22)29-23(34)16-37-25-32-31-24(33(25)27)30-28-14-18-9-5-6-10-21(18)36-15-17-7-3-2-4-8-17/h2-14H,15-16,27H2,1H3,(H,29,34)(H,30,31)/b28-14+
• InChIKey: MSUJODADWYDHAX-CCVNUDIWSA-N
• XLogP: 4.41
• TPSA: 128.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.03
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide (CID 17075809) is 2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide is COc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/c2ccccc2OCc2ccccc2)n1N.

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

The InChIKey is MSUJODADWYDHAX-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H24ClN7O3S/c1-35-22-12-11-19(26)13-20(22)29-23(34)16-37-25-32-31-24(33(25)27)30-28-14-18-9-5-6-10-21(18)36-15-17-7-3-2-4-8-17/h2-14H,15-16,27H2,1H3,(H,29,34)(H,30,31)/b28-14+.

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

2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide has a molecular weight of 538.03 g/mol, XLogP of 4.41, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 17075809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).