1-[2-(trifluoromethoxy)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C23H15F6N5O3 — CID 118675094

About 1-[2-(trifluoromethoxy)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

1-[2-(trifluoromethoxy)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 118675094) has the molecular formula C23H15F6N5O3 and a molecular weight of 523.39 g/mol. Its IUPAC name is 1-[2-(trifluoromethoxy)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-(trifluoromethoxy)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• PubChem CID: 118675094
• Molecular Formula: C23H15F6N5O3
• Molecular Weight: 523.39 g/mol
• Exact Mass: 523.11
• IUPAC Name: 1-[2-(trifluoromethoxy)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Nc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C23H15F6N5O3/c24-22(25,26)36-17-11-9-16(10-12-17)34-13-30-20(33-34)14-5-7-15(8-6-14)31-21(35)32-18-3-1-2-4-19(18)37-23(27,28)29/h1-13H,(H2,31,32,35)
• InChIKey: MBNKENPCKKUCTN-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.39
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-(trifluoromethoxy)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 118675094) is 1-[2-(trifluoromethoxy)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

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

The canonical SMILES for 1-[2-(trifluoromethoxy)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is O=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)Nc1ccccc1OC(F)(F)F.

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

The InChIKey is MBNKENPCKKUCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N5O3/c24-22(25,26)36-17-11-9-16(10-12-17)34-13-30-20(33-34)14-5-7-15(8-6-14)31-21(35)32-18-3-1-2-4-19(18)37-23(27,28)29/h1-13H,(H2,31,32,35).

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

1-[2-(trifluoromethoxy)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 523.39 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(trifluoromethoxy)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 118675094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).