2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide

C23H18ClN7O3S — CID 6130550

About 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide (PubChem CID 6130550) has the molecular formula C23H18ClN7O3S and a molecular weight of 507.96 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
• PubChem CID: 6130550
• Molecular Formula: C23H18ClN7O3S
• Molecular Weight: 507.96 g/mol
• Exact Mass: 507.09
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
• SMILES: C/C(=N/NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H18ClN7O3S/c1-15(17-3-2-4-20(13-17)31(33)34)26-27-21(32)14-35-23-29-28-22(16-9-11-25-12-10-16)30(23)19-7-5-18(24)6-8-19/h2-13H,14H2,1H3,(H,27,32)/b26-15-
• InChIKey: JJHNHCZCFIIPEQ-YSMPRRRNSA-N
• XLogP: 4.52
• TPSA: 128.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.96
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide (CID 6130550) is 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide.

What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide?

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide is C/C(=N/NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide?

The InChIKey is JJHNHCZCFIIPEQ-YSMPRRRNSA-N. The full InChI is InChI=1S/C23H18ClN7O3S/c1-15(17-3-2-4-20(13-17)31(33)34)26-27-21(32)14-35-23-29-28-22(16-9-11-25-12-10-16)30(23)19-7-5-18(24)6-8-19/h2-13H,14H2,1H3,(H,27,32)/b26-15-.

What are the key properties of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide?

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide has a molecular weight of 507.96 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 6130550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).