[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone

C23H18ClN5O3 — CID 5125376

About [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone

[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone (PubChem CID 5125376) has the molecular formula C23H18ClN5O3 and a molecular weight of 447.88 g/mol. Its IUPAC name is [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
• PubChem CID: 5125376
• Molecular Formula: C23H18ClN5O3
• Molecular Weight: 447.88 g/mol
• Exact Mass: 447.11
• IUPAC Name: [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
• SMILES: Cc1ccc(-c2nc(NCc3ccccc3Cl)n(C(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
• InChI: InChI=1S/C23H18ClN5O3/c1-15-6-8-16(9-7-15)21-26-23(25-14-18-4-2-3-5-20(18)24)28(27-21)22(30)17-10-12-19(13-11-17)29(31)32/h2-13H,14H2,1H3,(H,25,26,27)
• InChIKey: ZHGIUMYJHIYIGA-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.88
LogP ≤ 5	5.12
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 [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?

The IUPAC name of [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone (CID 5125376) is [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone.

What is the SMILES notation for [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?

The canonical SMILES for [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone is Cc1ccc(-c2nc(NCc3ccccc3Cl)n(C(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1.

What is the InChIKey of [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?

The InChIKey is ZHGIUMYJHIYIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O3/c1-15-6-8-16(9-7-15)21-26-23(25-14-18-4-2-3-5-20(18)24)28(27-21)22(30)17-10-12-19(13-11-17)29(31)32/h2-13H,14H2,1H3,(H,25,26,27).

What are the key properties of [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?

[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 447.88 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 5125376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).