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

C22H25ClN6O3S — CID 43029913

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

N-(2-chloro-4-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 43029913) has the molecular formula C22H25ClN6O3S and a molecular weight of 489.00 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 43029913
• Molecular Formula: C22H25ClN6O3S
• Molecular Weight: 489.00 g/mol
• Exact Mass: 488.14
• IUPAC Name: N-(2-chloro-4-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: CCN(CC)c1ccc(-c2nnc(SC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)n2C)cc1
• InChI: InChI=1S/C22H25ClN6O3S/c1-5-28(6-2)16-9-7-15(8-10-16)20-25-26-22(27(20)4)33-14(3)21(30)24-19-12-11-17(29(31)32)13-18(19)23/h7-14H,5-6H2,1-4H3,(H,24,30)
• InChIKey: LYTXATKDSNLYME-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 106.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.00
LogP ≤ 5	5.01
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-(2-chloro-4-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 43029913) is N-(2-chloro-4-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

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

The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCN(CC)c1ccc(-c2nnc(SC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)n2C)cc1.

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

The InChIKey is LYTXATKDSNLYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O3S/c1-5-28(6-2)16-9-7-15(8-10-16)20-25-26-22(27(20)4)33-14(3)21(30)24-19-12-11-17(29(31)32)13-18(19)23/h7-14H,5-6H2,1-4H3,(H,24,30).

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

N-(2-chloro-4-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 489.00 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-nitrophenyl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 43029913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).