1-[N'-(2-propan-2-ylphenyl)carbamimidoyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C26H24F3N7O2 — CID 137103862

About 1-[N'-(2-propan-2-ylphenyl)carbamimidoyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

1-[N'-(2-propan-2-ylphenyl)carbamimidoyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 137103862) has the molecular formula C26H24F3N7O2 and a molecular weight of 523.52 g/mol. Its IUPAC name is 1-[N'-(2-propan-2-ylphenyl)carbamimidoyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[N'-(2-propan-2-ylphenyl)carbamimidoyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 137103862
• Molecular Formula: C26H24F3N7O2
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.19
• IUPAC Name: 1-[N'-(2-propan-2-ylphenyl)carbamimidoyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: CC(C)c1ccccc1/N=C(\N)NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C26H24F3N7O2/c1-16(2)21-5-3-4-6-22(21)33-24(30)34-25(37)32-18-9-7-17(8-10-18)23-31-15-36(35-23)19-11-13-20(14-12-19)38-26(27,28)29/h3-16H,1-2H3,(H4,30,32,33,34,37)
• InChIKey: UQJURPSSBHJDDD-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 119.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[N'-(2-propan-2-ylphenyl)carbamimidoyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The IUPAC name of 1-[N'-(2-propan-2-ylphenyl)carbamimidoyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 137103862) is 1-[N'-(2-propan-2-ylphenyl)carbamimidoyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

What is the SMILES notation for 1-[N'-(2-propan-2-ylphenyl)carbamimidoyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The canonical SMILES for 1-[N'-(2-propan-2-ylphenyl)carbamimidoyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is CC(C)c1ccccc1/N=C(\N)NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[N'-(2-propan-2-ylphenyl)carbamimidoyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

The InChIKey is UQJURPSSBHJDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O2/c1-16(2)21-5-3-4-6-22(21)33-24(30)34-25(37)32-18-9-7-17(8-10-18)23-31-15-36(35-23)19-11-13-20(14-12-19)38-26(27,28)29/h3-16H,1-2H3,(H4,30,32,33,34,37).

What are the key properties of 1-[N'-(2-propan-2-ylphenyl)carbamimidoyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?

1-[N'-(2-propan-2-ylphenyl)carbamimidoyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 523.52 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[N'-(2-propan-2-ylphenyl)carbamimidoyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 137103862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).