1-[(3R)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone

C32H31ClN4O2 — CID 98104780

About 1-[(3R)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone

1-[(3R)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 98104780) has the molecular formula C32H31ClN4O2 and a molecular weight of 539.08 g/mol. Its IUPAC name is 1-[(3R)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
• PubChem CID: 98104780
• Molecular Formula: C32H31ClN4O2
• Molecular Weight: 539.08 g/mol
• Exact Mass: 538.21
• IUPAC Name: 1-[(3R)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone
• SMILES: CC(=O)C1=NN(c2ccc(C)cc2)[C@H](c2ccccc2OCc2ccccc2Cl)N1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C32H31ClN4O2/c1-22-13-15-27(16-14-22)37-32(28-10-6-8-12-30(28)39-21-24-9-5-7-11-29(24)33)36(31(34-37)23(2)38)26-19-17-25(18-20-26)35(3)4/h5-20,32H,21H2,1-4H3/t32-/m1/s1
• InChIKey: WRQZQPYOXCBQNM-JGCGQSQUSA-N
• XLogP: 7.22
• TPSA: 48.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.08
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?

The IUPAC name of 1-[(3R)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone (CID 98104780) is 1-[(3R)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone.

What is the SMILES notation for 1-[(3R)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?

The canonical SMILES for 1-[(3R)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone is CC(=O)C1=NN(c2ccc(C)cc2)[C@H](c2ccccc2OCc2ccccc2Cl)N1c1ccc(N(C)C)cc1.

What is the InChIKey of 1-[(3R)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?

The InChIKey is WRQZQPYOXCBQNM-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H31ClN4O2/c1-22-13-15-27(16-14-22)37-32(28-10-6-8-12-30(28)39-21-24-9-5-7-11-29(24)33)36(31(34-37)23(2)38)26-19-17-25(18-20-26)35(3)4/h5-20,32H,21H2,1-4H3/t32-/m1/s1.

What are the key properties of 1-[(3R)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone?

1-[(3R)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 539.08 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-4-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 98104780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).