4-methyl-N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide

C26H25N5O3S — CID 3541896

About 4-methyl-N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide

4-methyl-N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 3541896) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is 4-methyl-N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 3541896
• Molecular Formula: C26H25N5O3S
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.17
• IUPAC Name: 4-methyl-N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: Cc1ccc(C(=O)NC(C)c2nnc(SCc3ccccc3C)n2-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C26H25N5O3S/c1-17-8-10-20(11-9-17)25(32)27-19(3)24-28-29-26(35-16-21-7-5-4-6-18(21)2)30(24)22-12-14-23(15-13-22)31(33)34/h4-15,19H,16H2,1-3H3,(H,27,32)
• InChIKey: YCOMZNAVJDFDHV-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	5.58
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 4-methyl-N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 4-methyl-N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide (CID 3541896) is 4-methyl-N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 4-methyl-N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide is Cc1ccc(C(=O)NC(C)c2nnc(SCc3ccccc3C)n2-c2ccc([N+](=O)[O-])cc2)cc1.

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

The InChIKey is YCOMZNAVJDFDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-17-8-10-20(11-9-17)25(32)27-19(3)24-28-29-26(35-16-21-7-5-4-6-18(21)2)30(24)22-12-14-23(15-13-22)31(33)34/h4-15,19H,16H2,1-3H3,(H,27,32).

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

4-methyl-N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 487.59 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 3541896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).