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

C25H23ClN6O3 — CID 3928969

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

(4-chloro-3-nitrophenyl)-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]methanone (PubChem CID 3928969) has the molecular formula C25H23ClN6O3 and a molecular weight of 490.95 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

• Compound Name: (4-chloro-3-nitrophenyl)-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]methanone
• PubChem CID: 3928969
• Molecular Formula: C25H23ClN6O3
• Molecular Weight: 490.95 g/mol
• Exact Mass: 490.15
• IUPAC Name: (4-chloro-3-nitrophenyl)-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]methanone
• SMILES: Cc1ccc(-c2nc(NCc3ccc(N(C)C)cc3)n(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1
• InChI: InChI=1S/C25H23ClN6O3/c1-16-4-8-18(9-5-16)23-28-25(27-15-17-6-11-20(12-7-17)30(2)3)31(29-23)24(33)19-10-13-21(26)22(14-19)32(34)35/h4-14H,15H2,1-3H3,(H,27,28,29)
• InChIKey: XWKCLZLNNGEGRY-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 106.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.95
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-chloro-3-nitrophenyl)-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]methanone?

The IUPAC name of (4-chloro-3-nitrophenyl)-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]methanone (CID 3928969) is (4-chloro-3-nitrophenyl)-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]methanone.

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

The canonical SMILES for (4-chloro-3-nitrophenyl)-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]methanone is Cc1ccc(-c2nc(NCc3ccc(N(C)C)cc3)n(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1.

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

The InChIKey is XWKCLZLNNGEGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O3/c1-16-4-8-18(9-5-16)23-28-25(27-15-17-6-11-20(12-7-17)30(2)3)31(29-23)24(33)19-10-13-21(26)22(14-19)32(34)35/h4-14H,15H2,1-3H3,(H,27,28,29).

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

(4-chloro-3-nitrophenyl)-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]methanone has a molecular weight of 490.95 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-3-nitrophenyl)-[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 3928969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).