N-(4-chloro-3-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H23ClN6O3S — CID 19641802

About N-(4-chloro-3-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-chloro-3-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19641802) has the molecular formula C21H23ClN6O3S and a molecular weight of 474.97 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-chloro-3-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19641802
• Molecular Formula: C21H23ClN6O3S
• Molecular Weight: 474.97 g/mol
• Exact Mass: 474.12
• IUPAC Name: N-(4-chloro-3-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)n2C)cc1
• InChI: InChI=1S/C21H23ClN6O3S/c1-4-27(5-2)16-9-6-14(7-10-16)20-24-25-21(26(20)3)32-13-19(29)23-15-8-11-17(22)18(12-15)28(30)31/h6-12H,4-5,13H2,1-3H3,(H,23,29)
• InChIKey: WIBKJJMMWVSKCS-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 106.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.97
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 N-(4-chloro-3-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19641802) is N-(4-chloro-3-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)n2C)cc1.

What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is WIBKJJMMWVSKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O3S/c1-4-27(5-2)16-9-6-14(7-10-16)20-24-25-21(26(20)3)32-13-19(29)23-15-8-11-17(22)18(12-15)28(30)31/h6-12H,4-5,13H2,1-3H3,(H,23,29).

What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(4-chloro-3-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 474.97 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-3-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19641802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).