1-benzhydryl-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea

C28H26F3N5O2 — CID 121078204

About 1-benzhydryl-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea

1-benzhydryl-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea (PubChem CID 121078204) has the molecular formula C28H26F3N5O2 and a molecular weight of 521.54 g/mol. Its IUPAC name is 1-benzhydryl-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-benzhydryl-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea
• PubChem CID: 121078204
• Molecular Formula: C28H26F3N5O2
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.20
• IUPAC Name: 1-benzhydryl-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea
• SMILES: O=C(NCCn1nc(-c2cccc(C(F)(F)F)c2)n(C2CC2)c1=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H26F3N5O2/c29-28(30,31)22-13-7-12-21(18-22)25-34-35(27(38)36(25)23-14-15-23)17-16-32-26(37)33-24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,23-24H,14-17H2,(H2,32,33,37)
• InChIKey: YEAKXMALEMIANO-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 80.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-benzhydryl-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea (CID 121078204) is 1-benzhydryl-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea.

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

The canonical SMILES for 1-benzhydryl-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea is O=C(NCCn1nc(-c2cccc(C(F)(F)F)c2)n(C2CC2)c1=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of 1-benzhydryl-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea?

The InChIKey is YEAKXMALEMIANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O2/c29-28(30,31)22-13-7-12-21(18-22)25-34-35(27(38)36(25)23-14-15-23)17-16-32-26(37)33-24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,23-24H,14-17H2,(H2,32,33,37).

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

1-benzhydryl-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea has a molecular weight of 521.54 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzhydryl-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea is sourced from PubChem (CID 121078204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).