2-[[5-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide

C14H13N9O3S2 — CID 28693658

About 2-[[5-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide

2-[[5-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 28693658) has the molecular formula C14H13N9O3S2 and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-[[5-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 28693658
• Molecular Formula: C14H13N9O3S2
• Molecular Weight: 419.45 g/mol
• Exact Mass: 419.06
• IUPAC Name: 2-[[5-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
• SMILES: C/C(=N/Nc1nc(SCC(=O)Nc2nncs2)n[nH]1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C14H13N9O3S2/c1-8(9-2-4-10(5-3-9)23(25)26)18-19-12-17-14(22-20-12)27-6-11(24)16-13-21-15-7-28-13/h2-5,7H,6H2,1H3,(H,16,21,24)(H2,17,19,20,22)/b18-8-
• InChIKey: AXAPLLARBLBYJK-LSCVHKIXSA-N
• XLogP: 2.13
• TPSA: 163.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.45
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[[5-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide (CID 28693658) is 2-[[5-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[[5-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[[5-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide is C/C(=N/Nc1nc(SCC(=O)Nc2nncs2)n[nH]1)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[[5-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is AXAPLLARBLBYJK-LSCVHKIXSA-N. The full InChI is InChI=1S/C14H13N9O3S2/c1-8(9-2-4-10(5-3-9)23(25)26)18-19-12-17-14(22-20-12)27-6-11(24)16-13-21-15-7-28-13/h2-5,7H,6H2,1H3,(H,16,21,24)(H2,17,19,20,22)/b18-8-.

What are the key properties of 2-[[5-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide?

2-[[5-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 419.45 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 28693658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).