2-methyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline

C23H21N5O2S — CID 17337519

About 2-methyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline

2-methyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline (PubChem CID 17337519) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-methyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline.

Molecular Properties

• Compound Name: 2-methyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
• PubChem CID: 17337519
• Molecular Formula: C23H21N5O2S
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.14
• IUPAC Name: 2-methyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
• SMILES: Cc1ccccc1NCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
• InChI: InChI=1S/C23H21N5O2S/c1-17-7-5-6-10-21(17)24-15-22-25-26-23(27(22)19-8-3-2-4-9-19)31-16-18-11-13-20(14-12-18)28(29)30/h2-14,24H,15-16H2,1H3
• InChIKey: OBXDABKKYHJBDL-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 85.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-methyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline?

The IUPAC name of 2-methyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline (CID 17337519) is 2-methyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline.

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

The canonical SMILES for 2-methyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline is Cc1ccccc1NCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1.

What is the InChIKey of 2-methyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline?

The InChIKey is OBXDABKKYHJBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-17-7-5-6-10-21(17)24-15-22-25-26-23(27(22)19-8-3-2-4-9-19)31-16-18-11-13-20(14-12-18)28(29)30/h2-14,24H,15-16H2,1H3.

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

2-methyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline has a molecular weight of 431.52 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline is sourced from PubChem (CID 17337519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).