1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]urea

C23H28N6O — CID 56519582

About 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]urea

1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]urea (PubChem CID 56519582) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]urea
• PubChem CID: 56519582
• Molecular Formula: C23H28N6O
• Molecular Weight: 404.52 g/mol
• Exact Mass: 404.23
• IUPAC Name: 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]urea
• SMILES: Cc1ccc(C(CNC(=O)Nc2ccc(-c3n[nH]c(C4CC4)n3)cc2)N(C)C)cc1
• InChI: InChI=1S/C23H28N6O/c1-15-4-6-16(7-5-15)20(29(2)3)14-24-23(30)25-19-12-10-18(11-13-19)22-26-21(27-28-22)17-8-9-17/h4-7,10-13,17,20H,8-9,14H2,1-3H3,(H2,24,25,30)(H,26,27,28)
• InChIKey: AGXLZFGYRLAOFE-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.52
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]urea?

The IUPAC name of 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]urea (CID 56519582) is 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]urea.

What is the SMILES notation for 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]urea?

The canonical SMILES for 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]urea is Cc1ccc(C(CNC(=O)Nc2ccc(-c3n[nH]c(C4CC4)n3)cc2)N(C)C)cc1.

What is the InChIKey of 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]urea?

The InChIKey is AGXLZFGYRLAOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-15-4-6-16(7-5-15)20(29(2)3)14-24-23(30)25-19-12-10-18(11-13-19)22-26-21(27-28-22)17-8-9-17/h4-7,10-13,17,20H,8-9,14H2,1-3H3,(H2,24,25,30)(H,26,27,28).

What are the key properties of 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]urea?

1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]urea has a molecular weight of 404.52 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]urea is sourced from PubChem (CID 56519582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).