2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C16H16N8O2S3 — CID 135619687

About 2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 135619687) has the molecular formula C16H16N8O2S3 and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 135619687
• Molecular Formula: C16H16N8O2S3
• Molecular Weight: 448.56 g/mol
• Exact Mass: 448.06
• IUPAC Name: 2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: C=CCSc1nnc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(O)cc3)n2)s1
• InChI: InChI=1S/C16H16N8O2S3/c1-2-7-27-16-24-23-15(29-16)18-12(26)9-28-14-19-13(21-22-14)20-17-8-10-3-5-11(25)6-4-10/h2-6,8,25H,1,7,9H2,(H,18,23,26)(H2,19,20,21,22)/b17-8+
• InChIKey: REBDHICHIXKMAP-CAOOACKPSA-N
• XLogP: 2.82
• TPSA: 141.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.56
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 135619687) is 2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is C=CCSc1nnc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(O)cc3)n2)s1.

What is the InChIKey of 2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is REBDHICHIXKMAP-CAOOACKPSA-N. The full InChI is InChI=1S/C16H16N8O2S3/c1-2-7-27-16-24-23-15(29-16)18-12(26)9-28-14-19-13(21-22-14)20-17-8-10-3-5-11(25)6-4-10/h2-6,8,25H,1,7,9H2,(H,18,23,26)(H2,19,20,21,22)/b17-8+.

What are the key properties of 2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 448.56 g/mol, XLogP of 2.82, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 135619687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).